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

C27H22FN5O3 — CID 66982706

IUPAC3-[5-cyano-1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid
SMILESCc1cccc2[nH]cc(C(C)n3c(=O)n(C(CC(=O)O)c4ccc(F)cc4)c4nc(C#N)ccc43)c12
InChIInChI=1S/C27H22FN5O3/c1-15-4-3-5-21-25(15)20(14-30-21)16(2)32-22-11-10-19(13-29)31-26(22)33(27(32)36)23(12-24(34)35)17-6-8-18(28)9-7-17/h3-11,14,16,23,30H,12H2,1-2H3,(H,34,35)
InChIKeyZGPVMCIWEKAWRZ-UHFFFAOYSA-N
MW483.50 g/mol
LogP4.67
Rot. Bonds6

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

3-[5-cyano-1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid (PubChem CID 66982706) has the molecular formula C27H22FN5O3 and a molecular weight of 483.50 g/mol. Its IUPAC name is 3-[5-cyano-1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[5-cyano-1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid
PubChem CID66982706
Molecular FormulaC27H22FN5O3
Molecular Weight483.50 g/mol
Exact Mass483.17
IUPAC Name3-[5-cyano-1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid
SMILESCc1cccc2[nH]cc(C(C)n3c(=O)n(C(CC(=O)O)c4ccc(F)cc4)c4nc(C#N)ccc43)c12
InChIInChI=1S/C27H22FN5O3/c1-15-4-3-5-21-25(15)20(14-30-21)16(2)32-22-11-10-19(13-29)31-26(22)33(27(32)36)23(12-24(34)35)17-6-8-18(28)9-7-17/h3-11,14,16,23,30H,12H2,1-2H3,(H,34,35)
InChIKeyZGPVMCIWEKAWRZ-UHFFFAOYSA-N
XLogP4.67
TPSA116.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[5-cyano-1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid (CID 66982706) is 3-[5-cyano-1-[1-(4-methyl-1H-indol-3-yl)ethyl]-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-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[5-cyano-1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid is Cc1cccc2[nH]cc(C(C)n3c(=O)n(C(CC(=O)O)c4ccc(F)cc4)c4nc(C#N)ccc43)c12.
What is the InChIKey of 3-[5-cyano-1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is ZGPVMCIWEKAWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O3/c1-15-4-3-5-21-25(15)20(14-30-21)16(2)32-22-11-10-19(13-29)31-26(22)33(27(32)36)23(12-24(34)35)17-6-8-18(28)9-7-17/h3-11,14,16,23,30H,12H2,1-2H3,(H,34,35).
What are the key properties of 3-[5-cyano-1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid?
3-[5-cyano-1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 483.50 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyano-1-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 66982706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).