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

C30H25ClN4O3 — CID 121399181

IUPAC4-[3-chloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid
SMILESCc1cc2nc(C(CNC(=O)c3ccc(-c4ccnc(C(=O)O)c4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIInChI=1S/C30H25ClN4O3/c1-17-12-25-26(13-18(17)2)35-28(34-25)23(19-6-4-3-5-7-19)16-33-29(36)22-9-8-20(14-24(22)31)21-10-11-32-27(15-21)30(37)38/h3-15,23H,16H2,1-2H3,(H,33,36)(H,34,35)(H,37,38)
InChIKeyONPODZRMATXVAC-UHFFFAOYSA-N
MW525.01 g/mol
LogP6.16
Rot. Bonds7

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

4-[3-chloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid (PubChem CID 121399181) has the molecular formula C30H25ClN4O3 and a molecular weight of 525.01 g/mol. Its IUPAC name is 4-[3-chloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-chloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid
PubChem CID121399181
Molecular FormulaC30H25ClN4O3
Molecular Weight525.01 g/mol
Exact Mass524.16
IUPAC Name4-[3-chloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid
SMILESCc1cc2nc(C(CNC(=O)c3ccc(-c4ccnc(C(=O)O)c4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIInChI=1S/C30H25ClN4O3/c1-17-12-25-26(13-18(17)2)35-28(34-25)23(19-6-4-3-5-7-19)16-33-29(36)22-9-8-20(14-24(22)31)21-10-11-32-27(15-21)30(37)38/h3-15,23H,16H2,1-2H3,(H,33,36)(H,34,35)(H,37,38)
InChIKeyONPODZRMATXVAC-UHFFFAOYSA-N
XLogP6.16
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.01
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[3-chloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid (CID 121399181) is 4-[3-chloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[3-chloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[3-chloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid is Cc1cc2nc(C(CNC(=O)c3ccc(-c4ccnc(C(=O)O)c4)cc3Cl)c3ccccc3)[nH]c2cc1C.
What is the InChIKey of 4-[3-chloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is ONPODZRMATXVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN4O3/c1-17-12-25-26(13-18(17)2)35-28(34-25)23(19-6-4-3-5-7-19)16-33-29(36)22-9-8-20(14-24(22)31)21-10-11-32-27(15-21)30(37)38/h3-15,23H,16H2,1-2H3,(H,33,36)(H,34,35)(H,37,38).
What are the key properties of 4-[3-chloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid?
4-[3-chloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 525.01 g/mol, XLogP of 6.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 121399181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).