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

C28H24FN5O3 — CID 76804172

IUPAC3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid
SMILESCc1cc(C)c2c(Cn3c(=O)n(C(CC(=O)O)c4ccc(F)cc4)c4nc(C#N)ccc43)cn(C)c2c1
InChIInChI=1S/C28H24FN5O3/c1-16-10-17(2)26-19(14-32(3)24(26)11-16)15-33-22-9-8-21(13-30)31-27(22)34(28(33)37)23(12-25(35)36)18-4-6-20(29)7-5-18/h4-11,14,23H,12,15H2,1-3H3,(H,35,36)
InChIKeyLRBFJXXOXYKJCB-UHFFFAOYSA-N
MW497.53 g/mol
LogP4.43
Rot. Bonds6

About 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

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 (PubChem CID 76804172) has the molecular formula C28H24FN5O3 and a molecular weight of 497.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid
PubChem CID76804172
Molecular FormulaC28H24FN5O3
Molecular Weight497.53 g/mol
Exact Mass497.19
IUPAC Name3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid
SMILESCc1cc(C)c2c(Cn3c(=O)n(C(CC(=O)O)c4ccc(F)cc4)c4nc(C#N)ccc43)cn(C)c2c1
InChIInChI=1S/C28H24FN5O3/c1-16-10-17(2)26-19(14-32(3)24(26)11-16)15-33-22-9-8-21(13-30)31-27(22)34(28(33)37)23(12-25(35)36)18-4-6-20(29)7-5-18/h4-11,14,23H,12,15H2,1-3H3,(H,35,36)
InChIKeyLRBFJXXOXYKJCB-UHFFFAOYSA-N
XLogP4.43
TPSA105.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 76804172) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c2c(Cn3c(=O)n(C(CC(=O)O)c4ccc(F)cc4)c4nc(C#N)ccc43)cn(C)c2c1.
What is the InChIKey of 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?
The InChIKey is LRBFJXXOXYKJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O3/c1-16-10-17(2)26-19(14-32(3)24(26)11-16)15-33-22-9-8-21(13-30)31-27(22)34(28(33)37)23(12-25(35)36)18-4-6-20(29)7-5-18/h4-11,14,23H,12,15H2,1-3H3,(H,35,36).
What are the key properties of 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?
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 has a molecular weight of 497.53 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 76804172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).