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

C35H36Cl2F3N7O3 — CID 67978872

IUPAC6-(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
SMILESCOc1cc(C(=O)NCc2ccc(Cl)c(Nc3nc4cc(C(=O)NC5CCC(C(F)(F)F)CC5)c(N5CC6CC6C5)cc4n3C)c2Cl)ccn1
InChIInChI=1S/C35H36Cl2F3N7O3/c1-46-28-14-27(47-16-20-11-21(20)17-47)24(33(49)43-23-6-4-22(5-7-23)35(38,39)40)13-26(28)44-34(46)45-31-25(36)8-3-19(30(31)37)15-42-32(48)18-9-10-41-29(12-18)50-2/h3,8-10,12-14,20-23H,4-7,11,15-17H2,1-2H3,(H,42,48)(H,43,49)(H,44,45)
InChIKeyCKMLBKPNCXVDMW-UHFFFAOYSA-N
MW730.62 g/mol
LogP7.26
Rot. Bonds9

About 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

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 (PubChem CID 67978872) has the molecular formula C35H36Cl2F3N7O3 and a molecular weight of 730.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID67978872
Molecular FormulaC35H36Cl2F3N7O3
Molecular Weight730.62 g/mol
Exact Mass729.22
IUPAC Name6-(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
SMILESCOc1cc(C(=O)NCc2ccc(Cl)c(Nc3nc4cc(C(=O)NC5CCC(C(F)(F)F)CC5)c(N5CC6CC6C5)cc4n3C)c2Cl)ccn1
InChIInChI=1S/C35H36Cl2F3N7O3/c1-46-28-14-27(47-16-20-11-21(20)17-47)24(33(49)43-23-6-4-22(5-7-23)35(38,39)40)13-26(28)44-34(46)45-31-25(36)8-3-19(30(31)37)15-42-32(48)18-9-10-41-29(12-18)50-2/h3,8-10,12-14,20-23H,4-7,11,15-17H2,1-2H3,(H,42,48)(H,43,49)(H,44,45)
InChIKeyCKMLBKPNCXVDMW-UHFFFAOYSA-N
XLogP7.26
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.62
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C(=O)NCc2ccc(Cl)c(Nc3nc4cc(C(=O)NC5CCC(C(F)(F)F)CC5)c(N5CC6CC6C5)cc4n3C)c2Cl)ccn1.
What is the InChIKey of 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?
The InChIKey is CKMLBKPNCXVDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36Cl2F3N7O3/c1-46-28-14-27(47-16-20-11-21(20)17-47)24(33(49)43-23-6-4-22(5-7-23)35(38,39)40)13-26(28)44-34(46)45-31-25(36)8-3-19(30(31)37)15-42-32(48)18-9-10-41-29(12-18)50-2/h3,8-10,12-14,20-23H,4-7,11,15-17H2,1-2H3,(H,42,48)(H,43,49)(H,44,45).
What are the key properties of 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?
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 has a molecular weight of 730.62 g/mol, XLogP of 7.26, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-methoxypyridine-4-carbonyl)amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 67978872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).