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

C30H24Cl2N4O3 — CID 121399100

IUPAC4-[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(-c4ccnc(C(=O)O)c4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIInChI=1S/C30H24Cl2N4O3/c1-16-10-24-25(11-17(16)2)36-28(35-24)21(18-6-4-3-5-7-18)15-34-29(37)27-22(31)12-20(13-23(27)32)19-8-9-33-26(14-19)30(38)39/h3-14,21H,15H2,1-2H3,(H,34,37)(H,35,36)(H,38,39)
InChIKeyDNJUKXTVDXYFDP-UHFFFAOYSA-N
MW559.45 g/mol
LogP6.81
Rot. Bonds7

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

4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid (PubChem CID 121399100) has the molecular formula C30H24Cl2N4O3 and a molecular weight of 559.45 g/mol. Its IUPAC name is 4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid
PubChem CID121399100
Molecular FormulaC30H24Cl2N4O3
Molecular Weight559.45 g/mol
Exact Mass558.12
IUPAC Name4-[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(-c4ccnc(C(=O)O)c4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIInChI=1S/C30H24Cl2N4O3/c1-16-10-24-25(11-17(16)2)36-28(35-24)21(18-6-4-3-5-7-18)15-34-29(37)27-22(31)12-20(13-23(27)32)19-8-9-33-26(14-19)30(38)39/h3-14,21H,15H2,1-2H3,(H,34,37)(H,35,36)(H,38,39)
InChIKeyDNJUKXTVDXYFDP-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

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid (CID 121399100) is 4-[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 4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[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(-c4ccnc(C(=O)O)c4)cc3Cl)c3ccccc3)[nH]c2cc1C.
What is the InChIKey of 4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is DNJUKXTVDXYFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2N4O3/c1-16-10-24-25(11-17(16)2)36-28(35-24)21(18-6-4-3-5-7-18)15-34-29(37)27-22(31)12-20(13-23(27)32)19-8-9-33-26(14-19)30(38)39/h3-14,21H,15H2,1-2H3,(H,34,37)(H,35,36)(H,38,39).
What are the key properties of 4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylic acid?
4-[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 4-[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 121399100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).