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

C35H36Cl2F3N7O3 — CID 67978805

IUPAC6-(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
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)c3cc(CO)ccn3)c2Cl)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(N3CC4CC4C3)cc21
InChIInChI=1S/C35H36Cl2F3N7O3/c1-46-29-13-28(47-15-20-11-21(20)16-47)24(32(49)43-23-5-3-22(4-6-23)35(38,39)40)12-26(29)44-34(46)45-31-25(36)7-2-19(30(31)37)14-42-33(50)27-10-18(17-48)8-9-41-27/h2,7-10,12-13,20-23,48H,3-6,11,14-17H2,1H3,(H,42,50)(H,43,49)(H,44,45)
InChIKeyJBWPELVEMCZRDR-UHFFFAOYSA-N
MW730.62 g/mol
LogP6.75
Rot. Bonds9

About 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

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 (PubChem CID 67978805) 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-[[[4-(hydroxymethyl)pyridine-2-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-[[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
PubChem CID67978805
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-[[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)c3cc(CO)ccn3)c2Cl)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c(N3CC4CC4C3)cc21
InChIInChI=1S/C35H36Cl2F3N7O3/c1-46-29-13-28(47-15-20-11-21(20)16-47)24(32(49)43-23-5-3-22(4-6-23)35(38,39)40)12-26(29)44-34(46)45-31-25(36)7-2-19(30(31)37)14-42-33(50)27-10-18(17-48)8-9-41-27/h2,7-10,12-13,20-23,48H,3-6,11,14-17H2,1H3,(H,42,50)(H,43,49)(H,44,45)
InChIKeyJBWPELVEMCZRDR-UHFFFAOYSA-N
XLogP6.75
TPSA124.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.62
LogP ≤ 56.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 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-[[[4-(hydroxymethyl)pyridine-2-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-[[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (CID 67978805) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(Nc2c(Cl)ccc(CNC(=O)c3cc(CO)ccn3)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-[[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?
The InChIKey is JBWPELVEMCZRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36Cl2F3N7O3/c1-46-29-13-28(47-15-20-11-21(20)16-47)24(32(49)43-23-5-3-22(4-6-23)35(38,39)40)12-26(29)44-34(46)45-31-25(36)7-2-19(30(31)37)14-42-33(50)27-10-18(17-48)8-9-41-27/h2,7-10,12-13,20-23,48H,3-6,11,14-17H2,1H3,(H,42,50)(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-[[[4-(hydroxymethyl)pyridine-2-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-[[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide has a molecular weight of 730.62 g/mol, XLogP of 6.75, 9 rotatable bonds, 4 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-[[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 67978805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).