2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-2-oxo-6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid

C30H25F3N6O5 — CID 146451051

IUPAC2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-2-oxo-6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid
SMILESCn1c(C(=O)O)cnc1CN1CC[C@H](n2c(=O)n(-c3ccc(-c4ccc(C(=O)O)cc4)cc3)c3cc(C(F)(F)F)cnc32)C1
InChIInChI=1S/C30H25F3N6O5/c1-36-24(28(42)43)14-34-25(36)16-37-11-10-22(15-37)39-26-23(12-20(13-35-26)30(31,32)33)38(29(39)44)21-8-6-18(7-9-21)17-2-4-19(5-3-17)27(40)41/h2-9,12-14,22H,10-11,15-16H2,1H3,(H,40,41)(H,42,43)/t22-/m0/s1
InChIKeySPFPDUOBTXRJEJ-QFIPXVFZSA-N
MW606.56 g/mol
LogP4.45
Rot. Bonds7

About 2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-2-oxo-6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid

2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-2-oxo-6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid (PubChem CID 146451051) has the molecular formula C30H25F3N6O5 and a molecular weight of 606.56 g/mol. Its IUPAC name is 2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-2-oxo-6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-2-oxo-6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid
PubChem CID146451051
Molecular FormulaC30H25F3N6O5
Molecular Weight606.56 g/mol
Exact Mass606.18
IUPAC Name2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-2-oxo-6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid
SMILESCn1c(C(=O)O)cnc1CN1CC[C@H](n2c(=O)n(-c3ccc(-c4ccc(C(=O)O)cc4)cc3)c3cc(C(F)(F)F)cnc32)C1
InChIInChI=1S/C30H25F3N6O5/c1-36-24(28(42)43)14-34-25(36)16-37-11-10-22(15-37)39-26-23(12-20(13-35-26)30(31,32)33)38(29(39)44)21-8-6-18(7-9-21)17-2-4-19(5-3-17)27(40)41/h2-9,12-14,22H,10-11,15-16H2,1H3,(H,40,41)(H,42,43)/t22-/m0/s1
InChIKeySPFPDUOBTXRJEJ-QFIPXVFZSA-N
XLogP4.45
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.56
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-2-oxo-6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-2-oxo-6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-2-oxo-6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid (CID 146451051) is 2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-2-oxo-6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-2-oxo-6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-2-oxo-6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid is Cn1c(C(=O)O)cnc1CN1CC[C@H](n2c(=O)n(-c3ccc(-c4ccc(C(=O)O)cc4)cc3)c3cc(C(F)(F)F)cnc32)C1.
What is the InChIKey of 2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-2-oxo-6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid?
The InChIKey is SPFPDUOBTXRJEJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H25F3N6O5/c1-36-24(28(42)43)14-34-25(36)16-37-11-10-22(15-37)39-26-23(12-20(13-35-26)30(31,32)33)38(29(39)44)21-8-6-18(7-9-21)17-2-4-19(5-3-17)27(40)41/h2-9,12-14,22H,10-11,15-16H2,1H3,(H,40,41)(H,42,43)/t22-/m0/s1.
What are the key properties of 2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-2-oxo-6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid?
2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-2-oxo-6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid has a molecular weight of 606.56 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-[1-[4-(4-carboxyphenyl)phenyl]-2-oxo-6-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methyl]-3-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 146451051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).