2-[4-[[5-[cyclohexylcarbamoyl(ethyl)amino]-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid

C32H37N5O3 — CID 67910159

IUPAC2-[4-[[5-[cyclohexylcarbamoyl(ethyl)amino]-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2ccc(N(CC)C(=O)NC3CCCCC3)nc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C32H37N5O3/c1-3-10-28-34-27-19-20-29(36(4-2)32(40)33-24-11-6-5-7-12-24)35-30(27)37(28)21-22-15-17-23(18-16-22)25-13-8-9-14-26(25)31(38)39/h8-9,13-20,24H,3-7,10-12,21H2,1-2H3,(H,33,40)(H,38,39)
InChIKeyDWKDJZPHZYASCC-UHFFFAOYSA-N
MW539.68 g/mol
LogP6.67
Rot. Bonds9

About 2-[4-[[5-[cyclohexylcarbamoyl(ethyl)amino]-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid

2-[4-[[5-[cyclohexylcarbamoyl(ethyl)amino]-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid (PubChem CID 67910159) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is 2-[4-[[5-[cyclohexylcarbamoyl(ethyl)amino]-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[cyclohexylcarbamoyl(ethyl)amino]-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
PubChem CID67910159
Molecular FormulaC32H37N5O3
Molecular Weight539.68 g/mol
Exact Mass539.29
IUPAC Name2-[4-[[5-[cyclohexylcarbamoyl(ethyl)amino]-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2ccc(N(CC)C(=O)NC3CCCCC3)nc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C32H37N5O3/c1-3-10-28-34-27-19-20-29(36(4-2)32(40)33-24-11-6-5-7-12-24)35-30(27)37(28)21-22-15-17-23(18-16-22)25-13-8-9-14-26(25)31(38)39/h8-9,13-20,24H,3-7,10-12,21H2,1-2H3,(H,33,40)(H,38,39)
InChIKeyDWKDJZPHZYASCC-UHFFFAOYSA-N
XLogP6.67
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[5-[cyclohexylcarbamoyl(ethyl)amino]-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

[2-[4-[[2-butyl-5-[butyl(cyclohexylcarbamoyl)amino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67910211
2-[4-[[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104377
5-[[6-[cyclohexylcarbamoyl(ethyl)amino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid
CID 139755182
tert-butyl 2-[4-[[2-butyl-6-[cyclohexylcarbamoyl(ethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 86749694
2-[4-[[5-(benzylamino)-2-butylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 15015216
2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 67572242
2-[4-[[2-butyl-6-[3-cyclohexylpropyl(methylcarbamoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54502111
2-[4-[[2-butyl-5-(hexylsulfonylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 67910085
2-[4-[[2-butyl-5-[(4-chlorophenyl)sulfonylamino]imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 15015261
2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54566798
2-[4-[(5,7-dibenzoyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 19102920
2-[4-[[6-(3-methylimidazo[4,5-b]pyridin-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15017914

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[cyclohexylcarbamoyl(ethyl)amino]-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[cyclohexylcarbamoyl(ethyl)amino]-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid (CID 67910159) is 2-[4-[[5-[cyclohexylcarbamoyl(ethyl)amino]-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[cyclohexylcarbamoyl(ethyl)amino]-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[cyclohexylcarbamoyl(ethyl)amino]-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid is CCCc1nc2ccc(N(CC)C(=O)NC3CCCCC3)nc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-[cyclohexylcarbamoyl(ethyl)amino]-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid?
The InChIKey is DWKDJZPHZYASCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3/c1-3-10-28-34-27-19-20-29(36(4-2)32(40)33-24-11-6-5-7-12-24)35-30(27)37(28)21-22-15-17-23(18-16-22)25-13-8-9-14-26(25)31(38)39/h8-9,13-20,24H,3-7,10-12,21H2,1-2H3,(H,33,40)(H,38,39).
What are the key properties of 2-[4-[[5-[cyclohexylcarbamoyl(ethyl)amino]-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[cyclohexylcarbamoyl(ethyl)amino]-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid has a molecular weight of 539.68 g/mol, XLogP of 6.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[cyclohexylcarbamoyl(ethyl)amino]-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 67910159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).