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

C29H29ClF5N9O3 — CID 155614937

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

(1S,5R)-6-[[2-chloro-4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-pyrrolidin-3-yl-3-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 155614937) has the molecular formula C29H29ClF5N9O3 and a molecular weight of 682.05 g/mol. Its IUPAC name is (1S,5R)-6-[[2-chloro-4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-pyrrolidin-3-yl-3-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1S,5R)-6-[[2-chloro-4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-pyrrolidin-3-yl-3-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 155614937
• Molecular Formula: C29H29ClF5N9O3
• Molecular Weight: 682.05 g/mol
• Exact Mass: 681.20
• IUPAC Name: (1S,5R)-6-[[2-chloro-4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-pyrrolidin-3-yl-3-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: Cn1c(-c2cn(C3CC3(F)F)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)NC2[C@H]3CN(C(=O)NC4CCNC4)C[C@@H]23)c(Cl)c1
• InChI: InChI=1S/C29H29ClF5N9O3/c1-42-20(18-12-44(21-7-28(21,31)32)41-23(18)29(33,34)35)9-37-24(42)26(46)38-13-2-3-15(19(30)6-13)25(45)40-22-16-10-43(11-17(16)22)27(47)39-14-4-5-36-8-14/h2-3,6,9,12,14,16-17,21-22,36H,4-5,7-8,10-11H2,1H3,(H,38,46)(H,39,47)(H,40,45)/t14?,16-,17+,21?,22?
• InChIKey: LPUQPMLQKQSWKZ-JNTJUJJDSA-N
• XLogP: 3.52
• 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	682.05
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (1S,5R)-6-[[2-chloro-4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-pyrrolidin-3-yl-3-azabicyclo[3.1.0]hexane-3-carboxamide (CID 155614937) is (1S,5R)-6-[[2-chloro-4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-pyrrolidin-3-yl-3-azabicyclo[3.1.0]hexane-3-carboxamide.

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

The canonical SMILES for (1S,5R)-6-[[2-chloro-4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-pyrrolidin-3-yl-3-azabicyclo[3.1.0]hexane-3-carboxamide is Cn1c(-c2cn(C3CC3(F)F)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)NC2[C@H]3CN(C(=O)NC4CCNC4)C[C@@H]23)c(Cl)c1.

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

The InChIKey is LPUQPMLQKQSWKZ-JNTJUJJDSA-N. The full InChI is InChI=1S/C29H29ClF5N9O3/c1-42-20(18-12-44(21-7-28(21,31)32)41-23(18)29(33,34)35)9-37-24(42)26(46)38-13-2-3-15(19(30)6-13)25(45)40-22-16-10-43(11-17(16)22)27(47)39-14-4-5-36-8-14/h2-3,6,9,12,14,16-17,21-22,36H,4-5,7-8,10-11H2,1H3,(H,38,46)(H,39,47)(H,40,45)/t14?,16-,17+,21?,22?.

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

(1S,5R)-6-[[2-chloro-4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-pyrrolidin-3-yl-3-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 682.05 g/mol, XLogP of 3.52, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-6-[[2-chloro-4-[[5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-pyrrolidin-3-yl-3-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 155614937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).