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 76804189

IUPAC3-[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(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)
InChIKeyGFUHPPMEQRIRBP-UHFFFAOYSA-N
MW483.50 g/mol
LogP4.12
Rot. Bonds6

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

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 76804189) has the molecular formula C27H22FN5O3 and a molecular weight of 483.50 g/mol. Its IUPAC name is 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 Name3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid
PubChem CID76804189
Molecular FormulaC27H22FN5O3
Molecular Weight483.50 g/mol
Exact Mass483.17
IUPAC Name3-[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(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)
InChIKeyGFUHPPMEQRIRBP-UHFFFAOYSA-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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Related Compounds

(3R)-1-[[8-(4-phenyl-2,3-dihydroindol-1-yl)-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 172453478
(3S)-1-[[8-(4-phenyl-2,3-dihydroindol-1-yl)-1,7-naphthyridin-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 172455626
2-[6-Fluoro-9-[(3-imidazol-1-ylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 19741640
3-[5-Fluoro-1-[(3-imidazol-1-ylphenyl)methyl]-3-methylindol-2-yl]propanoic acid
CID 19794659
(3R)-3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid
CID 58497397
(R)-3-[5-Carbamoyl-2-oxo-1-(1,4,6-trimethyl-1H-indol-3-ylmethyl)-1,2-dihydro-imidazo[4,5-b]pyridin-3-yl]-3-(4-fluoro-phenyl)-propionic acid
CID 58497435
(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
(R)-3-[5-cyano-2-oxo-1-(1,4,6-trimethyl-1H-indol-3-ylmethyl)-1,2-dihydro-imidazo[4,5-b]pyridin-3-yl]-3-(4-fluoro-phenyl)-propionic acid methyl ester
CID 58497457
(3R)-3-[6-cyano-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid
CID 59497252
3-[3-[(1,4-Dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(2-fluorophenyl)propanoic acid
CID 59497277
3-[3-[(1,4-Dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(3-fluorophenyl)propanoic acid
CID 59497393
(3R)-3-[6-cyano-3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid
CID 59497394

Frequently Asked Questions

What is the IUPAC name of 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 3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid (CID 76804189) is 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 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 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(CC(=O)O)c3ccc(F)cc3)c3nc(C#N)ccc31)cn2C.
What is the InChIKey of 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-UHFFFAOYSA-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).
What are the key properties of 3-[5-cyano-1-[(1,4-dimethylindol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid?
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 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 76804189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).