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BMS-986163 100mg

CAT: 0628-A19770-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A19770-100Size:100 mg
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CAS Number
1801151-09-6

Chemical Information

CID 91820629
CAS Number1801151-09-6
PubChem CID91820629
IUPAC Name[4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] dihydrogen phosphate
Molecular FormulaC23H28FN2O5P
Molecular Weight462.4
XLogP0.2
Topological Polar Surface Area90.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity690
SMILES
CC1=CC=C(C=C1)CN2CC[C@H](C2=O)N3CC[C@H]([C@@H](C3)F)C4=CC=C(C=C4)OP(=O)(O)O
InChI
InChI=1S/C23H28FN2O5P/c1-16-2-4-17(5-3-16)14-26-13-11-22(23(26)27)25-12-10-20(21(24)15-25)18-6-8-19(9-7-18)31-32(28,29)30/h2-9,20-22H,10-15H2,1H3,(H2,28,29,30)/t20-,21+,22+/m0/s1
InChIKey
ZPUVTBAQHJFPHE-BHDDXSALSA-N
Chemical Structure
2D Structure
2D structure of CID 91820629
CAS: 1801151-09-6
CID: 91820629
Formula: C23H28FN2O5P
MW: 462.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight462.4
XLogP30.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass462.17198716
Monoisotopic Mass462.17198716
Topological Polar Surface Area90.3 Ų
Heavy Atom Count32
Formal Charge0
Complexity690
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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