2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-[6-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-pyridinyl]benzamide

C45H42ClF3N10O6S2 — CID 91586645

About 2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-[6-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-pyridinyl]benzamide

2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-[6-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-pyridinyl]benzamide (PubChem CID 91586645) has the molecular formula C45H42ClF3N10O6S2 and a molecular weight of 975.48 g/mol. Its IUPAC name is 2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-[6-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-[6-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-pyridinyl]benzamide
• PubChem CID: 91586645
• Molecular Formula: C45H42ClF3N10O6S2
• Molecular Weight: 975.48 g/mol
• Exact Mass: 974.24
• IUPAC Name: 2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-[6-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-pyridinyl]benzamide
• SMILES: Cn1cnc(S(=O)(=O)N2CC3C(C2)C3(CNC(=O)c2cccc(-c3cccc(C4(CNC(=O)c5ccccc5C(F)(F)F)C5CN(S(=O)(=O)c6cn(C)cn6)CC54)n3)c2Cl)c2ccccn2)c1
• InChI: InChI=1S/C45H42ClF3N10O6S2/c1-56-21-38(53-25-56)66(62,63)58-17-31-32(18-58)43(31,36-14-5-6-16-50-36)23-52-42(61)29-11-7-10-28(40(29)46)35-13-8-15-37(55-35)44(24-51-41(60)27-9-3-4-12-30(27)45(47,48)49)33-19-59(20-34(33)44)67(64,65)39-22-57(2)26-54-39/h3-16,21-22,25-26,31-34H,17-20,23-24H2,1-2H3,(H,51,60)(H,52,61)
• InChIKey: CDQZUXXGQDBROZ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 194.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.48
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-[6-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-pyridinyl]benzamide?

The IUPAC name of 2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-[6-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-pyridinyl]benzamide (CID 91586645) is 2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-[6-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-pyridinyl]benzamide.

What is the SMILES notation for 2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-[6-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-pyridinyl]benzamide?

The canonical SMILES for 2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-[6-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-pyridinyl]benzamide is Cn1cnc(S(=O)(=O)N2CC3C(C2)C3(CNC(=O)c2cccc(-c3cccc(C4(CNC(=O)c5ccccc5C(F)(F)F)C5CN(S(=O)(=O)c6cn(C)cn6)CC54)n3)c2Cl)c2ccccn2)c1.

What is the InChIKey of 2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-[6-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-pyridinyl]benzamide?

The InChIKey is CDQZUXXGQDBROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42ClF3N10O6S2/c1-56-21-38(53-25-56)66(62,63)58-17-31-32(18-58)43(31,36-14-5-6-16-50-36)23-52-42(61)29-11-7-10-28(40(29)46)35-13-8-15-37(55-35)44(24-51-41(60)27-9-3-4-12-30(27)45(47,48)49)33-19-59(20-34(33)44)67(64,65)39-22-57(2)26-54-39/h3-16,21-22,25-26,31-34H,17-20,23-24H2,1-2H3,(H,51,60)(H,52,61).

What are the key properties of 2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-[6-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-pyridinyl]benzamide?

2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-[6-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-pyridinyl]benzamide has a molecular weight of 975.48 g/mol, XLogP of 4.52, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-[6-[3-(1-methylimidazol-4-yl)sulfonyl-6-[[[2-(trifluoromethyl)benzoyl]amino]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 91586645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).