2-chloro-N-[4,4-difluoro-2-(4-fluorophenyl)-7-methyl-1,3-dihydropyrido[1,2-a]benzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

C28H22ClF3N6O — CID 122472955

IUPAC2-chloro-N-[4,4-difluoro-2-(4-fluorophenyl)-7-methyl-1,3-dihydropyrido[1,2-a]benzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCc1ccc2c(c1)nc1n2CC(NC(=O)c2ccc(-n3cnc(C)n3)cc2Cl)(c2ccc(F)cc2)CC1(F)F
InChIInChI=1S/C28H22ClF3N6O/c1-16-3-10-24-23(11-16)34-26-28(31,32)13-27(14-37(24)26,18-4-6-19(30)7-5-18)35-25(39)21-9-8-20(12-22(21)29)38-15-33-17(2)36-38/h3-12,15H,13-14H2,1-2H3,(H,35,39)
InChIKeyKZPZWYLLFQAQLP-UHFFFAOYSA-N
MW550.97 g/mol
LogP5.85
Rot. Bonds4

About 2-chloro-N-[4,4-difluoro-2-(4-fluorophenyl)-7-methyl-1,3-dihydropyrido[1,2-a]benzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

2-chloro-N-[4,4-difluoro-2-(4-fluorophenyl)-7-methyl-1,3-dihydropyrido[1,2-a]benzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 122472955) has the molecular formula C28H22ClF3N6O and a molecular weight of 550.97 g/mol. Its IUPAC name is 2-chloro-N-[4,4-difluoro-2-(4-fluorophenyl)-7-methyl-1,3-dihydropyrido[1,2-a]benzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4,4-difluoro-2-(4-fluorophenyl)-7-methyl-1,3-dihydropyrido[1,2-a]benzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
PubChem CID122472955
Molecular FormulaC28H22ClF3N6O
Molecular Weight550.97 g/mol
Exact Mass550.15
IUPAC Name2-chloro-N-[4,4-difluoro-2-(4-fluorophenyl)-7-methyl-1,3-dihydropyrido[1,2-a]benzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCc1ccc2c(c1)nc1n2CC(NC(=O)c2ccc(-n3cnc(C)n3)cc2Cl)(c2ccc(F)cc2)CC1(F)F
InChIInChI=1S/C28H22ClF3N6O/c1-16-3-10-24-23(11-16)34-26-28(31,32)13-27(14-37(24)26,18-4-6-19(30)7-5-18)35-25(39)21-9-8-20(12-22(21)29)38-15-33-17(2)36-38/h3-12,15H,13-14H2,1-2H3,(H,35,39)
InChIKeyKZPZWYLLFQAQLP-UHFFFAOYSA-N
XLogP5.85
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.97
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-N-[4,4-difluoro-2-(4-fluorophenyl)-7-methyl-1,3-dihydropyrido[1,2-a]benzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide with MolForge

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Related Compounds

2-chloro-N-[(2S)-7,8-dimethyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]-4-(1,2,4-triazol-4-yl)benzamide;2-chloro-N-[(2S)-7-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 122473075
3-[(7S)-7-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]propanoic acid
CID 122193797
2-chloro-N-[3-(3-fluorophenyl)-8-methyl-2,4-dihydro-[1,3]thiazino[3,2-a]benzimidazol-3-yl]-4-(1,2,4-triazol-4-yl)benzamide
CID 122473003
methyl 2-[(7S)-7-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-10-yl]acetate
CID 122503719
2-chloro-N-[(2R)-8-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 122193793
tert-butyl 3-[(3R)-3-[[2-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-7-methyl-2,4-dihydro-1H-carbazol-9-yl]propanoate
CID 122473125
2-chloro-N-[(2S)-7-methyl-2-phenyl-3,4-dihydro-1H-pyrido[1,2-a]benzimidazol-2-yl]-4-pyrimidin-5-ylbenzamide
CID 122473278
2-chloro-N-[(3-formyl-5-methyl-2-propylindol-1-yl)methyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 145141408
methyl (7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-7-(3-fluorophenyl)-2-methyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylate
CID 122503746
(7S)-7-[[2-chloro-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxylic acid
CID 122473151
methyl 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)benzoate
CID 166607583
2,4-dichloro-N-[1-(4-fluorophenyl)cyclobutyl]benzamide
CID 110443081

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4,4-difluoro-2-(4-fluorophenyl)-7-methyl-1,3-dihydropyrido[1,2-a]benzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 2-chloro-N-[4,4-difluoro-2-(4-fluorophenyl)-7-methyl-1,3-dihydropyrido[1,2-a]benzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 122472955) is 2-chloro-N-[4,4-difluoro-2-(4-fluorophenyl)-7-methyl-1,3-dihydropyrido[1,2-a]benzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[4,4-difluoro-2-(4-fluorophenyl)-7-methyl-1,3-dihydropyrido[1,2-a]benzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 2-chloro-N-[4,4-difluoro-2-(4-fluorophenyl)-7-methyl-1,3-dihydropyrido[1,2-a]benzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is Cc1ccc2c(c1)nc1n2CC(NC(=O)c2ccc(-n3cnc(C)n3)cc2Cl)(c2ccc(F)cc2)CC1(F)F.
What is the InChIKey of 2-chloro-N-[4,4-difluoro-2-(4-fluorophenyl)-7-methyl-1,3-dihydropyrido[1,2-a]benzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The InChIKey is KZPZWYLLFQAQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF3N6O/c1-16-3-10-24-23(11-16)34-26-28(31,32)13-27(14-37(24)26,18-4-6-19(30)7-5-18)35-25(39)21-9-8-20(12-22(21)29)38-15-33-17(2)36-38/h3-12,15H,13-14H2,1-2H3,(H,35,39).
What are the key properties of 2-chloro-N-[4,4-difluoro-2-(4-fluorophenyl)-7-methyl-1,3-dihydropyrido[1,2-a]benzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
2-chloro-N-[4,4-difluoro-2-(4-fluorophenyl)-7-methyl-1,3-dihydropyrido[1,2-a]benzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide has a molecular weight of 550.97 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4,4-difluoro-2-(4-fluorophenyl)-7-methyl-1,3-dihydropyrido[1,2-a]benzimidazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 122472955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).