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

C27H29ClF3N9O4 — CID 155120532

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

(1S,5R)-6-[[2-chloro-4-[[1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 155120532) has the molecular formula C27H29ClF3N9O4 and a molecular weight of 636.04 g/mol. Its IUPAC name is (1S,5R)-6-[[2-chloro-4-[[1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1S,5R)-6-[[2-chloro-4-[[1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 155120532
• Molecular Formula: C27H29ClF3N9O4
• Molecular Weight: 636.04 g/mol
• Exact Mass: 635.20
• IUPAC Name: (1S,5R)-6-[[2-chloro-4-[[1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: 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/C27H29ClF3N9O4/c1-38-9-16(22(37-38)27(29,30)31)19-7-33-23(39(19)2)25(43)34-12-3-4-13(17(28)5-12)24(42)36-21-14-10-40(11-15(14)21)26(44)35-18-6-32-8-20(18)41/h3-5,7,9,14-15,18,20-21,32,41H,6,8,10-11H2,1-2H3,(H,34,43)(H,35,44)(H,36,42)/t14-,15+,18-,20-,21?/m1/s1
• InChIKey: SEQRUTIAEHKGCP-MTWCCLDZSA-N
• XLogP: 1.45
• TPSA: 158.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.04
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (1S,5R)-6-[[2-chloro-4-[[1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide (CID 155120532) is (1S,5R)-6-[[2-chloro-4-[[1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-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 (1S,5R)-6-[[2-chloro-4-[[1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1S,5R)-6-[[2-chloro-4-[[1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide is 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 (1S,5R)-6-[[2-chloro-4-[[1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is SEQRUTIAEHKGCP-MTWCCLDZSA-N. The full InChI is InChI=1S/C27H29ClF3N9O4/c1-38-9-16(22(37-38)27(29,30)31)19-7-33-23(39(19)2)25(43)34-12-3-4-13(17(28)5-12)24(42)36-21-14-10-40(11-15(14)21)26(44)35-18-6-32-8-20(18)41/h3-5,7,9,14-15,18,20-21,32,41H,6,8,10-11H2,1-2H3,(H,34,43)(H,35,44)(H,36,42)/t14-,15+,18-,20-,21?/m1/s1.

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

(1S,5R)-6-[[2-chloro-4-[[1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-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 636.04 g/mol, XLogP of 1.45, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-6-[[2-chloro-4-[[1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-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 155120532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).