2-[5-chloro-2-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid

C30H25ClN4O3 — CID 154603343

IUPAC2-[5-chloro-2-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
SMILESCCC[C@@H](NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3ccncc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C30H25ClN4O3/c1-2-6-25(18-7-4-3-5-8-18)35-29(36)19-9-11-21(24(15-19)30(37)38)23-16-20(31)10-12-22(23)28-33-26-13-14-32-17-27(26)34-28/h3-5,7-17,25H,2,6H2,1H3,(H,33,34)(H,35,36)(H,37,38)/t25-/m1/s1
InChIKeyCVFGGEBKQHDEBQ-RUZDIDTESA-N
MW525.01 g/mol
LogP6.91
Rot. Bonds8

About 2-[5-chloro-2-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid

2-[5-chloro-2-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid (PubChem CID 154603343) has the molecular formula C30H25ClN4O3 and a molecular weight of 525.01 g/mol. Its IUPAC name is 2-[5-chloro-2-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[5-chloro-2-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
PubChem CID154603343
Molecular FormulaC30H25ClN4O3
Molecular Weight525.01 g/mol
Exact Mass524.16
IUPAC Name2-[5-chloro-2-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
SMILESCCC[C@@H](NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3ccncc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C30H25ClN4O3/c1-2-6-25(18-7-4-3-5-8-18)35-29(36)19-9-11-21(24(15-19)30(37)38)23-16-20(31)10-12-22(23)28-33-26-13-14-32-17-27(26)34-28/h3-5,7-17,25H,2,6H2,1H3,(H,33,34)(H,35,36)(H,37,38)/t25-/m1/s1
InChIKeyCVFGGEBKQHDEBQ-RUZDIDTESA-N
XLogP6.91
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.01
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[5-chloro-2-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid (CID 154603343) is 2-[5-chloro-2-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[5-chloro-2-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[5-chloro-2-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid is CCC[C@@H](NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3ccncc3[nH]2)c(C(=O)O)c1)c1ccccc1.
What is the InChIKey of 2-[5-chloro-2-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
The InChIKey is CVFGGEBKQHDEBQ-RUZDIDTESA-N. The full InChI is InChI=1S/C30H25ClN4O3/c1-2-6-25(18-7-4-3-5-8-18)35-29(36)19-9-11-21(24(15-19)30(37)38)23-16-20(31)10-12-22(23)28-33-26-13-14-32-17-27(26)34-28/h3-5,7-17,25H,2,6H2,1H3,(H,33,34)(H,35,36)(H,37,38)/t25-/m1/s1.
What are the key properties of 2-[5-chloro-2-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid?
2-[5-chloro-2-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid has a molecular weight of 525.01 g/mol, XLogP of 6.91, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid is sourced from PubChem (CID 154603343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).