N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-pyridin-3-ylbenzimidazole-5-carboxamide

C23H17ClF2N4O2 — CID 158452875

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-pyridin-3-ylbenzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cccnc2)c2c(c1)ncn2C1CC1
InChIInChI=1S/C23H17ClF2N4O2/c24-23(25,26)32-18-7-3-16(4-8-18)29-22(31)15-10-19(14-2-1-9-27-12-14)21-20(11-15)28-13-30(21)17-5-6-17/h1-4,7-13,17H,5-6H2,(H,29,31)
InChIKeyQJLZFYUJEWSURI-UHFFFAOYSA-N
MW454.86 g/mol
LogP5.85
Rot. Bonds6

About N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-pyridin-3-ylbenzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-pyridin-3-ylbenzimidazole-5-carboxamide (PubChem CID 158452875) has the molecular formula C23H17ClF2N4O2 and a molecular weight of 454.86 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-pyridin-3-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-pyridin-3-ylbenzimidazole-5-carboxamide
PubChem CID158452875
Molecular FormulaC23H17ClF2N4O2
Molecular Weight454.86 g/mol
Exact Mass454.10
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-pyridin-3-ylbenzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cccnc2)c2c(c1)ncn2C1CC1
InChIInChI=1S/C23H17ClF2N4O2/c24-23(25,26)32-18-7-3-16(4-8-18)29-22(31)15-10-19(14-2-1-9-27-12-14)21-20(11-15)28-13-30(21)17-5-6-17/h1-4,7-13,17H,5-6H2,(H,29,31)
InChIKeyQJLZFYUJEWSURI-UHFFFAOYSA-N
XLogP5.85
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.86
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(1S)-1-cyclopropylethyl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 146508269
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[1-(hydroxymethyl)cyclopropyl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 146508270
N-[4-[chloro(difluoro)methoxy]phenyl]-1-(1,1-dioxothiophen-3-yl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 175124233
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-methoxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 146507803
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-pent-4-yn-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 161448596
N-[4-[chloro(difluoro)methoxy]phenyl]-7-(2-methoxypyrimidin-5-yl)-1-propan-2-ylbenzimidazole-5-carboxamide
CID 146507824
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 146509062
(2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-hydroxy-9-pyrimidin-5-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
CID 146458757
1'-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-2-oxo-4-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-6-carboxamide
CID 156789524
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(1S)-1-cyclopropylethyl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(1R)-1-cyclopropylethyl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-(2-methoxypyrimidin-5-yl)benzimidazole-5-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-fluoro-3-methylcyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-7-(2-methoxypyrimidin-5-yl)-1-propan-2-ylbenzimidazole-5-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-methylcyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-7-(5-methyl-3-pyridinyl)-1-propan-2-ylbenzimidazole-5-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
CID 157406034
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-3-fluorobutan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
CID 161448598
(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-methyl-6-pyridazin-4-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide
CID 146509068

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-pyridin-3-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-pyridin-3-ylbenzimidazole-5-carboxamide (CID 158452875) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-pyridin-3-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-pyridin-3-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-pyridin-3-ylbenzimidazole-5-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cccnc2)c2c(c1)ncn2C1CC1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-pyridin-3-ylbenzimidazole-5-carboxamide?
The InChIKey is QJLZFYUJEWSURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N4O2/c24-23(25,26)32-18-7-3-16(4-8-18)29-22(31)15-10-19(14-2-1-9-27-12-14)21-20(11-15)28-13-30(21)17-5-6-17/h1-4,7-13,17H,5-6H2,(H,29,31).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-pyridin-3-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-pyridin-3-ylbenzimidazole-5-carboxamide has a molecular weight of 454.86 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-pyridin-3-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 158452875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).