6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide

C32H33Cl2F3N8O3 — CID 67978823

IUPAC6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)c3cc(=O)[nH][nH]3)c2Cl)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(N3CC4CC4C3)cc21
InChIInChI=1S/C32H33Cl2F3N8O3/c1-44-25-11-24(45-13-16-8-17(16)14-45)20(29(47)39-19-5-3-18(4-6-19)32(35,36)37)9-22(25)40-31(44)41-28-21(33)7-2-15(27(28)34)12-38-30(48)23-10-26(46)43-42-23/h2,7,9-11,16-19H,3-6,8,12-14H2,1H3,(H,38,48)(H,39,47)(H,40,41)(H2,42,43,46)
InChIKeyYAAMUVUCRFJNFP-UHFFFAOYSA-N
MW705.57 g/mol
LogP5.88
Rot. Bonds8

About 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide

6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (PubChem CID 67978823) has the molecular formula C32H33Cl2F3N8O3 and a molecular weight of 705.57 g/mol. Its IUPAC name is 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
PubChem CID67978823
Molecular FormulaC32H33Cl2F3N8O3
Molecular Weight705.57 g/mol
Exact Mass704.20
IUPAC Name6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)c3cc(=O)[nH][nH]3)c2Cl)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(N3CC4CC4C3)cc21
InChIInChI=1S/C32H33Cl2F3N8O3/c1-44-25-11-24(45-13-16-8-17(16)14-45)20(29(47)39-19-5-3-18(4-6-19)32(35,36)37)9-22(25)40-31(44)41-28-21(33)7-2-15(27(28)34)12-38-30(48)23-10-26(46)43-42-23/h2,7,9-11,16-19H,3-6,8,12-14H2,1H3,(H,38,48)(H,39,47)(H,40,41)(H2,42,43,46)
InChIKeyYAAMUVUCRFJNFP-UHFFFAOYSA-N
XLogP5.88
TPSA139.94 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.57
LogP ≤ 55.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide with MolForge

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Related Compounds

6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[(2-hydroxypropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 123792307
N-[[3-[[6-[(5S)-3-azabicyclo[3.1.0]hexan-3-yl]-1-methyl-5-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]benzimidazol-2-yl]amino]-2,4-dichlorophenyl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 163840491
6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[[(2-methoxypyridine-4-carbonyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 67978872
6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 67978805
2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxamide
CID 88539190
6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide
CID 147801421
6-(3-azabicyclo[3.1.0]hexan-3-yl)-N-cyclohexyl-2-[2,6-dichloro-3-[[(1-methylcyclobutanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide
CID 123807816
2-[2,6-dichloro-3-[[(2-fluoro-4-hydroxybenzoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide
CID 88539157
2-(2,6-dichloroanilino)-6-fluoro-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 45137757
6-[cyclobutyl(methyl)amino]-2-[2,6-dichloro-3-[(2,2-dimethylpropylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 123224034
ethyl 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylate
CID 67957576
2-[2,6-dichloro-3-[[(3-fluoro-2-methylpent-2-enoyl)amino]methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide
CID 123659666

Frequently Asked Questions

What is the IUPAC name of 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The IUPAC name of 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (CID 67978823) is 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The canonical SMILES for 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)c3cc(=O)[nH][nH]3)c2Cl)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(N3CC4CC4C3)cc21.
What is the InChIKey of 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The InChIKey is YAAMUVUCRFJNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2F3N8O3/c1-44-25-11-24(45-13-16-8-17(16)14-45)20(29(47)39-19-5-3-18(4-6-19)32(35,36)37)9-22(25)40-31(44)41-28-21(33)7-2-15(27(28)34)12-38-30(48)23-10-26(46)43-42-23/h2,7,9-11,16-19H,3-6,8,12-14H2,1H3,(H,38,48)(H,39,47)(H,40,41)(H2,42,43,46).
What are the key properties of 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide has a molecular weight of 705.57 g/mol, XLogP of 5.88, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[[(5-oxo-1,2-dihydropyrazole-3-carbonyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 67978823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).