(3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid

C27H22FN5O3 — CID 58497441

IUPAC(3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid
SMILESCc1cccc2c1c(Cn1c(=O)n([C@H](CC(=O)O)c3ccc(F)cc3)c3nc(C#N)ccc31)cn2C
InChIInChI=1S/C27H22FN5O3/c1-16-4-3-5-21-25(16)18(14-31(21)2)15-32-22-11-10-20(13-29)30-26(22)33(27(32)36)23(12-24(34)35)17-6-8-19(28)9-7-17/h3-11,14,23H,12,15H2,1-2H3,(H,34,35)/t23-/m1/s1
InChIKeyGFUHPPMEQRIRBP-HSZRJFAPSA-N
MW483.50 g/mol
LogP4.12
Rot. Bonds6

About (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid

(3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid (PubChem CID 58497441) has the molecular formula C27H22FN5O3 and a molecular weight of 483.50 g/mol. Its IUPAC name is (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid
PubChem CID58497441
Molecular FormulaC27H22FN5O3
Molecular Weight483.50 g/mol
Exact Mass483.17
IUPAC Name(3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid
SMILESCc1cccc2c1c(Cn1c(=O)n([C@H](CC(=O)O)c3ccc(F)cc3)c3nc(C#N)ccc31)cn2C
InChIInChI=1S/C27H22FN5O3/c1-16-4-3-5-21-25(16)18(14-31(21)2)15-32-22-11-10-20(13-29)30-26(22)33(27(32)36)23(12-24(34)35)17-6-8-19(28)9-7-17/h3-11,14,23H,12,15H2,1-2H3,(H,34,35)/t23-/m1/s1
InChIKeyGFUHPPMEQRIRBP-HSZRJFAPSA-N
XLogP4.12
TPSA105.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid (CID 58497441) is (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid is Cc1cccc2c1c(Cn1c(=O)n([C@H](CC(=O)O)c3ccc(F)cc3)c3nc(C#N)ccc31)cn2C.
What is the InChIKey of (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is GFUHPPMEQRIRBP-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H22FN5O3/c1-16-4-3-5-21-25(16)18(14-31(21)2)15-32-22-11-10-20(13-29)30-26(22)33(27(32)36)23(12-24(34)35)17-6-8-19(28)9-7-17/h3-11,14,23H,12,15H2,1-2H3,(H,34,35)/t23-/m1/s1.
What are the key properties of (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid?
(3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 483.50 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 58497441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).