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BLU2864

CAT: 0127-BUP14370-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP14370-04Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2810747-89-6
Purity
=95%
Smiles
N(C(=O)C=1C=CC(=NC1)C2=C3C(NC=C3C)=NC=C2)[C@@H]4C=5C(=CC(C(F)F)=CC5F)C[C@@H]4O

Chemical Information

CID 164603354
CAS Number2810747-89-6
PubChem CID164603354
IUPAC NameN-[(1R,2S)-5-(difluoromethyl)-7-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide
Molecular FormulaC24H19F3N4O2
Molecular Weight452.4
XLogP3.2
Topological Polar Surface Area90.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity715
SMILES
CC1=CNC2=NC=CC(=C12)C3=NC=C(C=C3)C(=O)N[C@H]4[C@H](CC5=C4C(=CC(=C5)C(F)F)F)O
InChI
InChI=1S/C24H19F3N4O2/c1-11-9-30-23-19(11)15(4-5-28-23)17-3-2-12(10-29-17)24(33)31-21-18(32)8-13-6-14(22(26)27)7-16(25)20(13)21/h2-7,9-10,18,21-22,32H,8H2,1H3,(H,28,30)(H,31,33)/t18-,21-/m0/s1
InChIKey
VRPOVDLLZCQZEG-RXVVDRJESA-N
Chemical Structure
2D Structure
2D structure of CID 164603354
CAS: 2810747-89-6
CID: 164603354
Formula: C24H19F3N4O2
MW: 452.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight452.4
XLogP33.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass452.14601035
Monoisotopic Mass452.14601035
Topological Polar Surface Area90.9 Ų
Heavy Atom Count33
Formal Charge0
Complexity715
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
T60170-01BLU2864

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