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5''''-Methyl-apixaban

CAT: 0572-TRC-M331278-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M331278-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1686149-74-5
Synonyms
5''''-Methyl-apixaban;1H-Pyrazolo[3,4-c]pyridine-3-carboxamide, 4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-6-[4-(5-methyl-2-oxo-1-piperidinyl)phenyl]-7-oxo- (ACI); 4,5,6,7-Tetrahydro-1-(4-methoxyphenyl)-6-[4-(5-methyl-2-oxo-1-piperidinyl)phenyl]-7-oxo-1H-pyrazolo[3,4-c]pyridine-3-carboxamide (ACI); 1-(4-Methoxyphenyl)-6-[4-(5-methyl-2-oxopiperidin-1-yl)phenyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide
Hazard Statement
May cause damage to organs through prolonged or repeated exposure
Purity
>95% (HPLC)
Smiles
COc1ccc(cc1)n2nc(C(=O)N)c3CCN(C(=O)c23)c4ccc(cc4)N5CC(C)CCC5=O
Molecular Formula
C26 H27 N5 O4
Molecular Weight
473.524
InChI
InChI=1S/C26H27N5O4/c1-16-3-12-22(32)30(15-16)18-6-4-17(5-7-18)29-14-13-21-23(25(27)33)28-31(24(21)26(29)34)19-8-10-20(35-2)11-9-19/h4-11,16H,3,12-15H2,1-2H3,(H2,27,33)
Additionnal Information
IUPAC name: 1-(4-methoxyphenyl)-6-[4-(5-methyl-2-oxopiperidin-1-yl)phenyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

1-(4-methoxyphenyl)-6-(4-(5-methyl-2-oxopiperidin-1-yl)phenyl)-7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide
CAS Number1686149-74-5
PubChem CID78358435
IUPAC Name1-(4-methoxyphenyl)-6-[4-(5-methyl-2-oxopiperidin-1-yl)phenyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
Molecular FormulaC26H27N5O4
Molecular Weight473.5
XLogP2.7
Topological Polar Surface Area111
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity808
SMILES
CC1CCC(=O)N(C1)C2=CC=C(C=C2)N3CCC4=C(C3=O)N(N=C4C(=O)N)C5=CC=C(C=C5)OC
InChI
InChI=1S/C26H27N5O4/c1-16-3-12-22(32)30(15-16)18-6-4-17(5-7-18)29-14-13-21-23(25(27)33)28-31(24(21)26(29)34)19-8-10-20(35-2)11-9-19/h4-11,16H,3,12-15H2,1-2H3,(H2,27,33)
InChIKey
NNYVHGAEKIMTND-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(4-methoxyphenyl)-6-(4-(5-methyl-2-oxopiperidin-1-yl)phenyl)-7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide
CAS: 1686149-74-5
CID: 78358435
Formula: C26H27N5O4
MW: 473.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight473.5
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass473.20630436
Monoisotopic Mass473.20630436
Topological Polar Surface Area111 Ų
Heavy Atom Count35
Formal Charge0
Complexity808
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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AR-A02252-01Apixaban Methyl Impurity
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RM-A162459-01Apixaban Intermediate 5
AR-A02272-01Apixaban Impurity 5
AR-A02273-01Apixaban open chain methyl ester
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