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

C33H38Cl2F4N6O2 — CID 147801421

IUPAC6-(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
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)F)c2Cl)nc2cc(C(=O)NCC3CCC(C(F)(F)F)CC3)c(N3CC4CC4C3)cc21
InChIInChI=1S/C33H38Cl2F4N6O2/c1-32(2,36)30(47)41-14-18-6-9-23(34)28(27(18)35)43-31-42-24-11-22(25(12-26(24)44(31)3)45-15-19-10-20(19)16-45)29(46)40-13-17-4-7-21(8-5-17)33(37,38)39/h6,9,11-12,17,19-21H,4-5,7-8,10,13-16H2,1-3H3,(H,40,46)(H,41,47)(H,42,43)
InChIKeyHLPCPEPXICVQDA-UHFFFAOYSA-N
MW697.61 g/mol
LogP7.54
Rot. Bonds9

About 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

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 (PubChem CID 147801421) has the molecular formula C33H38Cl2F4N6O2 and a molecular weight of 697.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID147801421
Molecular FormulaC33H38Cl2F4N6O2
Molecular Weight697.61 g/mol
Exact Mass696.24
IUPAC Name6-(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
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)F)c2Cl)nc2cc(C(=O)NCC3CCC(C(F)(F)F)CC3)c(N3CC4CC4C3)cc21
InChIInChI=1S/C33H38Cl2F4N6O2/c1-32(2,36)30(47)41-14-18-6-9-23(34)28(27(18)35)43-31-42-24-11-22(25(12-26(24)44(31)3)45-15-19-10-20(19)16-45)29(46)40-13-17-4-7-21(8-5-17)33(37,38)39/h6,9,11-12,17,19-21H,4-5,7-8,10,13-16H2,1-3H3,(H,40,46)(H,41,47)(H,42,43)
InChIKeyHLPCPEPXICVQDA-UHFFFAOYSA-N
XLogP7.54
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.61
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-hydroxypropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 123792307
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
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-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide
CID 147481973
ethyl 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylate
CID 67957576
6-(6-azabicyclo[3.2.0]heptan-6-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide
CID 147278105
2-[2,6-dichloro-3-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-(1-hydroxy-2-methylpropan-2-yl)-6-[4-(trifluoromethyl)piperidin-1-yl]-N-(3,3,3-trifluoropropyl)benzimidazole-5-carboxamide
CID 88539236
N-[[2,4-dichloro-3-[[5-[ethoxy(hydroxy)methyl]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide
CID 67978850
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)F)c2Cl)nc2cc(C(=O)NCC3CCC(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-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is HLPCPEPXICVQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38Cl2F4N6O2/c1-32(2,36)30(47)41-14-18-6-9-23(34)28(27(18)35)43-31-42-24-11-22(25(12-26(24)44(31)3)45-15-19-10-20(19)16-45)29(46)40-13-17-4-7-21(8-5-17)33(37,38)39/h6,9,11-12,17,19-21H,4-5,7-8,10,13-16H2,1-3H3,(H,40,46)(H,41,47)(H,42,43).
What are the key properties of 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?
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 has a molecular weight of 697.61 g/mol, XLogP of 7.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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-[[(2-fluoro-2-methylpropanoyl)amino]methyl]anilino]-1-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 147801421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).