1-(5,8-difluoroquinolin-4-yl)-6-(2-fluoro-6-methyl-4-pyridinyl)-2-methylbenzimidazole-4-carboxamide

C24H16F3N5O — CID 134362588

IUPAC1-(5,8-difluoroquinolin-4-yl)-6-(2-fluoro-6-methyl-4-pyridinyl)-2-methylbenzimidazole-4-carboxamide
SMILESCc1cc(-c2cc(C(N)=O)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)cc(F)n1
InChIInChI=1S/C24H16F3N5O/c1-11-7-13(10-20(27)30-11)14-8-15(24(28)33)22-19(9-14)32(12(2)31-22)18-5-6-29-23-17(26)4-3-16(25)21(18)23/h3-10H,1-2H3,(H2,28,33)
InChIKeyZKSUMVZPGJFGOR-UHFFFAOYSA-N
MW447.42 g/mol
LogP4.77
Rot. Bonds3

About 1-(5,8-difluoroquinolin-4-yl)-6-(2-fluoro-6-methyl-4-pyridinyl)-2-methylbenzimidazole-4-carboxamide

1-(5,8-difluoroquinolin-4-yl)-6-(2-fluoro-6-methyl-4-pyridinyl)-2-methylbenzimidazole-4-carboxamide (PubChem CID 134362588) has the molecular formula C24H16F3N5O and a molecular weight of 447.42 g/mol. Its IUPAC name is 1-(5,8-difluoroquinolin-4-yl)-6-(2-fluoro-6-methyl-4-pyridinyl)-2-methylbenzimidazole-4-carboxamide.

Molecular Properties

Compound Name1-(5,8-difluoroquinolin-4-yl)-6-(2-fluoro-6-methyl-4-pyridinyl)-2-methylbenzimidazole-4-carboxamide
PubChem CID134362588
Molecular FormulaC24H16F3N5O
Molecular Weight447.42 g/mol
Exact Mass447.13
IUPAC Name1-(5,8-difluoroquinolin-4-yl)-6-(2-fluoro-6-methyl-4-pyridinyl)-2-methylbenzimidazole-4-carboxamide
SMILESCc1cc(-c2cc(C(N)=O)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)cc(F)n1
InChIInChI=1S/C24H16F3N5O/c1-11-7-13(10-20(27)30-11)14-8-15(24(28)33)22-19(9-14)32(12(2)31-22)18-5-6-29-23-17(26)4-3-16(25)21(18)23/h3-10H,1-2H3,(H2,28,33)
InChIKeyZKSUMVZPGJFGOR-UHFFFAOYSA-N
XLogP4.77
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5,8-difluoroquinolin-4-yl)-6-(2-fluoro-6-methyl-4-pyridinyl)-2-methylbenzimidazole-4-carboxamide?
The IUPAC name of 1-(5,8-difluoroquinolin-4-yl)-6-(2-fluoro-6-methyl-4-pyridinyl)-2-methylbenzimidazole-4-carboxamide (CID 134362588) is 1-(5,8-difluoroquinolin-4-yl)-6-(2-fluoro-6-methyl-4-pyridinyl)-2-methylbenzimidazole-4-carboxamide.
What is the SMILES notation for 1-(5,8-difluoroquinolin-4-yl)-6-(2-fluoro-6-methyl-4-pyridinyl)-2-methylbenzimidazole-4-carboxamide?
The canonical SMILES for 1-(5,8-difluoroquinolin-4-yl)-6-(2-fluoro-6-methyl-4-pyridinyl)-2-methylbenzimidazole-4-carboxamide is Cc1cc(-c2cc(C(N)=O)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)cc(F)n1.
What is the InChIKey of 1-(5,8-difluoroquinolin-4-yl)-6-(2-fluoro-6-methyl-4-pyridinyl)-2-methylbenzimidazole-4-carboxamide?
The InChIKey is ZKSUMVZPGJFGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N5O/c1-11-7-13(10-20(27)30-11)14-8-15(24(28)33)22-19(9-14)32(12(2)31-22)18-5-6-29-23-17(26)4-3-16(25)21(18)23/h3-10H,1-2H3,(H2,28,33).
What are the key properties of 1-(5,8-difluoroquinolin-4-yl)-6-(2-fluoro-6-methyl-4-pyridinyl)-2-methylbenzimidazole-4-carboxamide?
1-(5,8-difluoroquinolin-4-yl)-6-(2-fluoro-6-methyl-4-pyridinyl)-2-methylbenzimidazole-4-carboxamide has a molecular weight of 447.42 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,8-difluoroquinolin-4-yl)-6-(2-fluoro-6-methyl-4-pyridinyl)-2-methylbenzimidazole-4-carboxamide is sourced from PubChem (CID 134362588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).