6-[[4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]amino]-N-pyrrolidin-3-yl-3-azabicyclo[3.1.0]hexane-3-carboxamide

C₃₀H₃₂F₅N₉O₃ — CID 155119255

About 6-[[4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]amino]-N-pyrrolidin-3-yl-3-azabicyclo[3.1.0]hexane-3-carboxamide

6-[[4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]amino]-N-pyrrolidin-3-yl-3-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 155119255) has the molecular formula C₃₀H₃₂F₅N₉O₃ and a molecular weight of 661.64 g/mol. Its IUPAC name is 6-[[4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]amino]-N-pyrrolidin-3-yl-3-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]amino]-N-pyrrolidin-3-yl-3-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 155119255
• Molecular Formula: C₃₀H₃₂F₅N₉O₃
• Molecular Weight: 661.64 g/mol
• Exact Mass: 661.25
• IUPAC Name: 6-[[4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]amino]-N-pyrrolidin-3-yl-3-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: Cc1cc(NC(=O)c2ncc(-c3cn(C4CC4(F)F)nc3C(F)(F)F)n2C)ccc1C(=O)NC1C2CN(C(=O)NC3CCNC3)CC21
• InChI: InChI=1S/C30H32F5N9O3/c1-14-7-15(3-4-17(14)26(45)40-23-18-11-43(12-19(18)23)28(47)39-16-5-6-36-9-16)38-27(46)25-37-10-21(42(25)2)20-13-44(22-8-29(22,31)32)41-24(20)30(33,34)35/h3-4,7,10,13,16,18-19,22-23,36H,5-6,8-9,11-12H2,1-2H3,(H,38,46)(H,39,47)(H,40,45)
• InChIKey: LAHVILDDNPPCOF-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 138.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.64
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]amino]-N-pyrrolidin-3-yl-3-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of 6-[[4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]amino]-N-pyrrolidin-3-yl-3-azabicyclo[3.1.0]hexane-3-carboxamide (CID 155119255) is 6-[[4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]amino]-N-pyrrolidin-3-yl-3-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for 6-[[4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]amino]-N-pyrrolidin-3-yl-3-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for 6-[[4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]amino]-N-pyrrolidin-3-yl-3-azabicyclo[3.1.0]hexane-3-carboxamide is Cc1cc(NC(=O)c2ncc(-c3cn(C4CC4(F)F)nc3C(F)(F)F)n2C)ccc1C(=O)NC1C2CN(C(=O)NC3CCNC3)CC21.

What is the InChIKey of 6-[[4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]amino]-N-pyrrolidin-3-yl-3-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is LAHVILDDNPPCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F5N9O3/c1-14-7-15(3-4-17(14)26(45)40-23-18-11-43(12-19(18)23)28(47)39-16-5-6-36-9-16)38-27(46)25-37-10-21(42(25)2)20-13-44(22-8-29(22,31)32)41-24(20)30(33,34)35/h3-4,7,10,13,16,18-19,22-23,36H,5-6,8-9,11-12H2,1-2H3,(H,38,46)(H,39,47)(H,40,45).

What are the key properties of 6-[[4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]amino]-N-pyrrolidin-3-yl-3-azabicyclo[3.1.0]hexane-3-carboxamide?

6-[[4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]amino]-N-pyrrolidin-3-yl-3-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 661.64 g/mol, XLogP of 3.17, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]amino]-N-pyrrolidin-3-yl-3-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 155119255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155119255 — identifiers, structure, computed properties (public domain)

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