6-[(2-bromo-6-fluorobenzoyl)-methylamino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide

C25H21BrClFN4O3 — CID 71267501

IUPAC6-[(2-bromo-6-fluorobenzoyl)-methylamino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide
SMILESCOCc1nc2c(C(=O)Nc3cccc(Cl)c3C)cc(N(C)C(=O)c3c(F)cccc3Br)cc2[nH]1
InChIInChI=1S/C25H21BrClFN4O3/c1-13-17(27)7-5-9-19(13)30-24(33)15-10-14(11-20-23(15)31-21(29-20)12-35-3)32(2)25(34)22-16(26)6-4-8-18(22)28/h4-11H,12H2,1-3H3,(H,29,31)(H,30,33)
InChIKeyLEZIIODFWMKCPY-UHFFFAOYSA-N
MW559.82 g/mol
LogP6.10
Rot. Bonds6

About 6-[(2-bromo-6-fluorobenzoyl)-methylamino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide

6-[(2-bromo-6-fluorobenzoyl)-methylamino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide (PubChem CID 71267501) has the molecular formula C25H21BrClFN4O3 and a molecular weight of 559.82 g/mol. Its IUPAC name is 6-[(2-bromo-6-fluorobenzoyl)-methylamino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-[(2-bromo-6-fluorobenzoyl)-methylamino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide
PubChem CID71267501
Molecular FormulaC25H21BrClFN4O3
Molecular Weight559.82 g/mol
Exact Mass558.05
IUPAC Name6-[(2-bromo-6-fluorobenzoyl)-methylamino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide
SMILESCOCc1nc2c(C(=O)Nc3cccc(Cl)c3C)cc(N(C)C(=O)c3c(F)cccc3Br)cc2[nH]1
InChIInChI=1S/C25H21BrClFN4O3/c1-13-17(27)7-5-9-19(13)30-24(33)15-10-14(11-20-23(15)31-21(29-20)12-35-3)32(2)25(34)22-16(26)6-4-8-18(22)28/h4-11H,12H2,1-3H3,(H,29,31)(H,30,33)
InChIKeyLEZIIODFWMKCPY-UHFFFAOYSA-N
XLogP6.10
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.82
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromo-6-fluorobenzoyl)-methylamino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of 6-[(2-bromo-6-fluorobenzoyl)-methylamino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide (CID 71267501) is 6-[(2-bromo-6-fluorobenzoyl)-methylamino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 6-[(2-bromo-6-fluorobenzoyl)-methylamino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 6-[(2-bromo-6-fluorobenzoyl)-methylamino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide is COCc1nc2c(C(=O)Nc3cccc(Cl)c3C)cc(N(C)C(=O)c3c(F)cccc3Br)cc2[nH]1.
What is the InChIKey of 6-[(2-bromo-6-fluorobenzoyl)-methylamino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide?
The InChIKey is LEZIIODFWMKCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrClFN4O3/c1-13-17(27)7-5-9-19(13)30-24(33)15-10-14(11-20-23(15)31-21(29-20)12-35-3)32(2)25(34)22-16(26)6-4-8-18(22)28/h4-11H,12H2,1-3H3,(H,29,31)(H,30,33).
What are the key properties of 6-[(2-bromo-6-fluorobenzoyl)-methylamino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide?
6-[(2-bromo-6-fluorobenzoyl)-methylamino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide has a molecular weight of 559.82 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-bromo-6-fluorobenzoyl)-methylamino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 71267501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).