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CMP3a

CAT: 0926-APD90288-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-APD90288-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2225902-88-3
Smiles
CC (C1=CC=CC=C1C (F) (F) F) OC2=C (SC (=C2) C3=CN=C4N3C=CC (=C4) C5=CN (N=C5) CCN (C) C) C (=O) N
Molecular Formula
C28H27F3N6O2S
Molecular Weight
568.6 g/mol
Controlled
No

Chemical Information

5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
CAS Number2225902-88-3
PubChem CID134470304
IUPAC Name5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
Molecular FormulaC28H27F3N6O2S
Molecular Weight568.6
XLogP5
Topological Polar Surface Area119
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count40
Formal Charge0
Complexity868
SMILES
C[C@H](C1=CC=CC=C1C(F)(F)F)OC2=C(SC(=C2)C3=CN=C4N3C=CC(=C4)C5=CN(N=C5)CCN(C)C)C(=O)N
InChI
InChI=1S/C28H27F3N6O2S/c1-17(20-6-4-5-7-21(20)28(29,30)31)39-23-13-24(40-26(23)27(32)38)22-15-33-25-12-18(8-9-37(22)25)19-14-34-36(16-19)11-10-35(2)3/h4-9,12-17H,10-11H2,1-3H3,(H2,32,38)/t17-/m1/s1
InChIKey
BQODGOMHYSMCGK-QGZVFWFLSA-N
Chemical Structure
2D Structure
2D structure of 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
CAS: 2225902-88-3
CID: 134470304
Formula: C28H27F3N6O2S
MW: 568.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight568.6
XLogP35
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass568.18682979
Monoisotopic Mass568.18682979
Topological Polar Surface Area119 Ų
Heavy Atom Count40
Formal Charge0
Complexity868
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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