4-[7-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1H-imidazo[4,5-b]pyridin-2-yl]benzoic acid

C31H28N4O3 — CID 121249919

IUPAC4-[7-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1H-imidazo[4,5-b]pyridin-2-yl]benzoic acid
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ccnc2nc(-c3ccc(C(=O)O)cc3)[nH]c12
InChIInChI=1S/C31H28N4O3/c1-18-23(6-5-7-25(18)33-29(36)20-12-14-22(15-13-20)31(2,3)4)24-16-17-32-28-26(24)34-27(35-28)19-8-10-21(11-9-19)30(37)38/h5-17H,1-4H3,(H,33,36)(H,37,38)(H,32,34,35)
InChIKeyBJETUNXRHXDICA-UHFFFAOYSA-N
MW504.59 g/mol
LogP6.85
Rot. Bonds5

About 4-[7-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1H-imidazo[4,5-b]pyridin-2-yl]benzoic acid

4-[7-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1H-imidazo[4,5-b]pyridin-2-yl]benzoic acid (PubChem CID 121249919) has the molecular formula C31H28N4O3 and a molecular weight of 504.59 g/mol. Its IUPAC name is 4-[7-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1H-imidazo[4,5-b]pyridin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1H-imidazo[4,5-b]pyridin-2-yl]benzoic acid
PubChem CID121249919
Molecular FormulaC31H28N4O3
Molecular Weight504.59 g/mol
Exact Mass504.22
IUPAC Name4-[7-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1H-imidazo[4,5-b]pyridin-2-yl]benzoic acid
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ccnc2nc(-c3ccc(C(=O)O)cc3)[nH]c12
InChIInChI=1S/C31H28N4O3/c1-18-23(6-5-7-25(18)33-29(36)20-12-14-22(15-13-20)31(2,3)4)24-16-17-32-28-26(24)34-27(35-28)19-8-10-21(11-9-19)30(37)38/h5-17H,1-4H3,(H,33,36)(H,37,38)(H,32,34,35)
InChIKeyBJETUNXRHXDICA-UHFFFAOYSA-N
XLogP6.85
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[7-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1H-imidazo[4,5-b]pyridin-2-yl]benzoic 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 4-[7-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1H-imidazo[4,5-b]pyridin-2-yl]benzoic acid?
The IUPAC name of 4-[7-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1H-imidazo[4,5-b]pyridin-2-yl]benzoic acid (CID 121249919) is 4-[7-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1H-imidazo[4,5-b]pyridin-2-yl]benzoic acid.
What is the SMILES notation for 4-[7-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1H-imidazo[4,5-b]pyridin-2-yl]benzoic acid?
The canonical SMILES for 4-[7-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1H-imidazo[4,5-b]pyridin-2-yl]benzoic acid is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ccnc2nc(-c3ccc(C(=O)O)cc3)[nH]c12.
What is the InChIKey of 4-[7-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1H-imidazo[4,5-b]pyridin-2-yl]benzoic acid?
The InChIKey is BJETUNXRHXDICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O3/c1-18-23(6-5-7-25(18)33-29(36)20-12-14-22(15-13-20)31(2,3)4)24-16-17-32-28-26(24)34-27(35-28)19-8-10-21(11-9-19)30(37)38/h5-17H,1-4H3,(H,33,36)(H,37,38)(H,32,34,35).
What are the key properties of 4-[7-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1H-imidazo[4,5-b]pyridin-2-yl]benzoic acid?
4-[7-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1H-imidazo[4,5-b]pyridin-2-yl]benzoic acid has a molecular weight of 504.59 g/mol, XLogP of 6.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1H-imidazo[4,5-b]pyridin-2-yl]benzoic acid is sourced from PubChem (CID 121249919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).