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

C29H30ClF4N9O4 — CID 155098153

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

(1R,5S)-6-[[2-chloro-4-[[5-[1-(2-fluoroprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 155098153) has the molecular formula C29H30ClF4N9O4 and a molecular weight of 680.06 g/mol. Its IUPAC name is (1R,5S)-6-[[2-chloro-4-[[5-[1-(2-fluoroprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,5S)-6-[[2-chloro-4-[[5-[1-(2-fluoroprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 155098153
• Molecular Formula: C29H30ClF4N9O4
• Molecular Weight: 680.06 g/mol
• Exact Mass: 679.20
• IUPAC Name: (1R,5S)-6-[[2-chloro-4-[[5-[1-(2-fluoroprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: C=C(F)Cn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)NC4[C@H]5CN(C(=O)N[C@@H]6CNC[C@H]6O)C[C@@H]45)c(Cl)c3)n2C)c(C(F)(F)F)n1
• InChI: InChI=1S/C29H30ClF4N9O4/c1-13(31)9-43-12-18(24(40-43)29(32,33)34)21-7-36-25(41(21)2)27(46)37-14-3-4-15(19(30)5-14)26(45)39-23-16-10-42(11-17(16)23)28(47)38-20-6-35-8-22(20)44/h3-5,7,12,16-17,20,22-23,35,44H,1,6,8-11H2,2H3,(H,37,46)(H,38,47)(H,39,45)/t16-,17+,20-,22-,23?/m1/s1
• InChIKey: NSKZNQSJQOBTMJ-MKSMGHQGSA-N
• XLogP: 2.39
• TPSA: 158.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.06
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (1R,5S)-6-[[2-chloro-4-[[5-[1-(2-fluoroprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide (CID 155098153) is (1R,5S)-6-[[2-chloro-4-[[5-[1-(2-fluoroprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide.

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

The canonical SMILES for (1R,5S)-6-[[2-chloro-4-[[5-[1-(2-fluoroprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide is C=C(F)Cn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)NC4[C@H]5CN(C(=O)N[C@@H]6CNC[C@H]6O)C[C@@H]45)c(Cl)c3)n2C)c(C(F)(F)F)n1.

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

The InChIKey is NSKZNQSJQOBTMJ-MKSMGHQGSA-N. The full InChI is InChI=1S/C29H30ClF4N9O4/c1-13(31)9-43-12-18(24(40-43)29(32,33)34)21-7-36-25(41(21)2)27(46)37-14-3-4-15(19(30)5-14)26(45)39-23-16-10-42(11-17(16)23)28(47)38-20-6-35-8-22(20)44/h3-5,7,12,16-17,20,22-23,35,44H,1,6,8-11H2,2H3,(H,37,46)(H,38,47)(H,39,45)/t16-,17+,20-,22-,23?/m1/s1.

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

(1R,5S)-6-[[2-chloro-4-[[5-[1-(2-fluoroprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 680.06 g/mol, XLogP of 2.39, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-6-[[2-chloro-4-[[5-[1-(2-fluoroprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 155098153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).