5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-methylpyridine-2-carboxylic acid

C31H26Cl2N4O3 — CID 121399222

IUPAC5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-methylpyridine-2-carboxylic acid
SMILESCc1cc2nc(C(CNC(=O)c3c(Cl)cc(-c4cnc(C(=O)O)c(C)c4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIInChI=1S/C31H26Cl2N4O3/c1-16-10-25-26(11-17(16)2)37-29(36-25)22(19-7-5-4-6-8-19)15-35-30(38)27-23(32)12-20(13-24(27)33)21-9-18(3)28(31(39)40)34-14-21/h4-14,22H,15H2,1-3H3,(H,35,38)(H,36,37)(H,39,40)
InChIKeyBMCWDZYLNWUDRK-UHFFFAOYSA-N
MW573.48 g/mol
LogP7.12
Rot. Bonds7

About 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-methylpyridine-2-carboxylic acid

5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-methylpyridine-2-carboxylic acid (PubChem CID 121399222) has the molecular formula C31H26Cl2N4O3 and a molecular weight of 573.48 g/mol. Its IUPAC name is 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-methylpyridine-2-carboxylic acid
PubChem CID121399222
Molecular FormulaC31H26Cl2N4O3
Molecular Weight573.48 g/mol
Exact Mass572.14
IUPAC Name5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-methylpyridine-2-carboxylic acid
SMILESCc1cc2nc(C(CNC(=O)c3c(Cl)cc(-c4cnc(C(=O)O)c(C)c4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIInChI=1S/C31H26Cl2N4O3/c1-16-10-25-26(11-17(16)2)37-29(36-25)22(19-7-5-4-6-8-19)15-35-30(38)27-23(32)12-20(13-24(27)33)21-9-18(3)28(31(39)40)34-14-21/h4-14,22H,15H2,1-3H3,(H,35,38)(H,36,37)(H,39,40)
InChIKeyBMCWDZYLNWUDRK-UHFFFAOYSA-N
XLogP7.12
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.48
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-methylpyridine-2-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 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-methylpyridine-2-carboxylic acid?
The IUPAC name of 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-methylpyridine-2-carboxylic acid (CID 121399222) is 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-methylpyridine-2-carboxylic acid?
The canonical SMILES for 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-methylpyridine-2-carboxylic acid is Cc1cc2nc(C(CNC(=O)c3c(Cl)cc(-c4cnc(C(=O)O)c(C)c4)cc3Cl)c3ccccc3)[nH]c2cc1C.
What is the InChIKey of 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-methylpyridine-2-carboxylic acid?
The InChIKey is BMCWDZYLNWUDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N4O3/c1-16-10-25-26(11-17(16)2)37-29(36-25)22(19-7-5-4-6-8-19)15-35-30(38)27-23(32)12-20(13-24(27)33)21-9-18(3)28(31(39)40)34-14-21/h4-14,22H,15H2,1-3H3,(H,35,38)(H,36,37)(H,39,40).
What are the key properties of 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-methylpyridine-2-carboxylic acid?
5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-methylpyridine-2-carboxylic acid has a molecular weight of 573.48 g/mol, XLogP of 7.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]-3-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 121399222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).