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

C45H41F5N10O6S2 — CID 91261533

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

3-[6-[6-[[(2,4-difluorobenzoyl)amino]methyl]-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-pyridinyl]-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(trifluoromethyl)benzamide (PubChem CID 91261533) has the molecular formula C45H41F5N10O6S2 and a molecular weight of 977.01 g/mol. Its IUPAC name is 3-[6-[6-[[(2,4-difluorobenzoyl)amino]methyl]-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-pyridinyl]-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-[6-[6-[[(2,4-difluorobenzoyl)amino]methyl]-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-pyridinyl]-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 91261533
• Molecular Formula: C45H41F5N10O6S2
• Molecular Weight: 977.01 g/mol
• Exact Mass: 976.26
• IUPAC Name: 3-[6-[6-[[(2,4-difluorobenzoyl)amino]methyl]-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-pyridinyl]-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(trifluoromethyl)benzamide
• SMILES: Cn1cnc(S(=O)(=O)N2CC3C(C2)C3(CNC(=O)c2cccc(-c3cccc(C4(CNC(=O)c5ccc(F)cc5F)C5CN(S(=O)(=O)c6cn(C)cn6)CC54)n3)c2C(F)(F)F)c2ccccn2)c1
• InChI: InChI=1S/C45H41F5N10O6S2/c1-57-20-38(54-24-57)67(63,64)59-16-30-31(17-59)43(30,36-10-3-4-14-51-36)22-53-42(62)29-8-5-7-28(40(29)45(48,49)50)35-9-6-11-37(56-35)44(23-52-41(61)27-13-12-26(46)15-34(27)47)32-18-60(19-33(32)44)68(65,66)39-21-58(2)25-55-39/h3-15,20-21,24-25,30-33H,16-19,22-23H2,1-2H3,(H,52,61)(H,53,62)
• InChIKey: CHDIWVDCTZVHFK-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 194.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.01
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 3-[6-[6-[[(2,4-difluorobenzoyl)amino]methyl]-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-pyridinyl]-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(trifluoromethyl)benzamide (CID 91261533) is 3-[6-[6-[[(2,4-difluorobenzoyl)amino]methyl]-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-pyridinyl]-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(trifluoromethyl)benzamide.

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

The canonical SMILES for 3-[6-[6-[[(2,4-difluorobenzoyl)amino]methyl]-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-pyridinyl]-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(trifluoromethyl)benzamide is Cn1cnc(S(=O)(=O)N2CC3C(C2)C3(CNC(=O)c2cccc(-c3cccc(C4(CNC(=O)c5ccc(F)cc5F)C5CN(S(=O)(=O)c6cn(C)cn6)CC54)n3)c2C(F)(F)F)c2ccccn2)c1.

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

The InChIKey is CHDIWVDCTZVHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41F5N10O6S2/c1-57-20-38(54-24-57)67(63,64)59-16-30-31(17-59)43(30,36-10-3-4-14-51-36)22-53-42(62)29-8-5-7-28(40(29)45(48,49)50)35-9-6-11-37(56-35)44(23-52-41(61)27-13-12-26(46)15-34(27)47)32-18-60(19-33(32)44)68(65,66)39-21-58(2)25-55-39/h3-15,20-21,24-25,30-33H,16-19,22-23H2,1-2H3,(H,52,61)(H,53,62).

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

3-[6-[6-[[(2,4-difluorobenzoyl)amino]methyl]-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-pyridinyl]-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(trifluoromethyl)benzamide has a molecular weight of 977.01 g/mol, XLogP of 4.14, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[6-[[(2,4-difluorobenzoyl)amino]methyl]-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-pyridinyl]-N-[[3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 91261533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).