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

C30H24Cl2N4O3 — CID 121399278

IUPAC5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid
SMILESCc1cc2nc(C(CNC(=O)c3c(Cl)cc(-c4ccc(C(=O)O)nc4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIInChI=1S/C30H24Cl2N4O3/c1-16-10-25-26(11-17(16)2)36-28(35-25)21(18-6-4-3-5-7-18)15-34-29(37)27-22(31)12-20(13-23(27)32)19-8-9-24(30(38)39)33-14-19/h3-14,21H,15H2,1-2H3,(H,34,37)(H,35,36)(H,38,39)
InChIKeyNXJCAVWJWOJVEY-UHFFFAOYSA-N
MW559.45 g/mol
LogP6.81
Rot. Bonds7

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

5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid (PubChem CID 121399278) has the molecular formula C30H24Cl2N4O3 and a molecular weight of 559.45 g/mol. Its IUPAC name is 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid
PubChem CID121399278
Molecular FormulaC30H24Cl2N4O3
Molecular Weight559.45 g/mol
Exact Mass558.12
IUPAC Name5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid
SMILESCc1cc2nc(C(CNC(=O)c3c(Cl)cc(-c4ccc(C(=O)O)nc4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIInChI=1S/C30H24Cl2N4O3/c1-16-10-25-26(11-17(16)2)36-28(35-25)21(18-6-4-3-5-7-18)15-34-29(37)27-22(31)12-20(13-23(27)32)19-8-9-24(30(38)39)33-14-19/h3-14,21H,15H2,1-2H3,(H,34,37)(H,35,36)(H,38,39)
InChIKeyNXJCAVWJWOJVEY-UHFFFAOYSA-N
XLogP6.81
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.45
LogP ≤ 56.81
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]pyridine-2-carboxylic acid with MolForge

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Related Compounds

APJ receptor agonist 1
CID 137501999
4-[[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]methyl]benzoic acid
CID 71730102
2-[5-chloro-2-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603343
US10189819, Example 21
CID 121399242
2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155558340
5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 90269528
US9650358, Example 320
CID 90413037
US10189819, Example 24
CID 121399157
US10189819, Example 19
CID 121399158
US10189819, Example 20
CID 121399166
US10189819, Example 33
CID 121399181
US10189819, Example 23
CID 121399224

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]pyridine-2-carboxylic acid?
The IUPAC name of 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid (CID 121399278) is 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-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]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid is Cc1cc2nc(C(CNC(=O)c3c(Cl)cc(-c4ccc(C(=O)O)nc4)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]pyridine-2-carboxylic acid?
The InChIKey is NXJCAVWJWOJVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2N4O3/c1-16-10-25-26(11-17(16)2)36-28(35-25)21(18-6-4-3-5-7-18)15-34-29(37)27-22(31)12-20(13-23(27)32)19-8-9-24(30(38)39)33-14-19/h3-14,21H,15H2,1-2H3,(H,34,37)(H,35,36)(H,38,39).
What are the key properties of 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid?
5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 559.45 g/mol, XLogP of 6.81, 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]pyridine-2-carboxylic acid is sourced from PubChem (CID 121399278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).