(1S,5R)-6-[[2-chloro-4-[[5-[1-[(1S)-2,2-difluorocyclopropyl]-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

C₂₉H₂₉ClF₅N₉O₄ — CID 155098040

About (1S,5R)-6-[[2-chloro-4-[[5-[1-[(1S)-2,2-difluorocyclopropyl]-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

(1S,5R)-6-[[2-chloro-4-[[5-[1-[(1S)-2,2-difluorocyclopropyl]-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 155098040) has the molecular formula C₂₉H₂₉ClF₅N₉O₄ and a molecular weight of 698.05 g/mol. Its IUPAC name is (1S,5R)-6-[[2-chloro-4-[[5-[1-[(1S)-2,2-difluorocyclopropyl]-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: (1S,5R)-6-[[2-chloro-4-[[5-[1-[(1S)-2,2-difluorocyclopropyl]-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: 155098040
• Molecular Formula: C₂₉H₂₉ClF₅N₉O₄
• Molecular Weight: 698.05 g/mol
• Exact Mass: 697.20
• IUPAC Name: (1S,5R)-6-[[2-chloro-4-[[5-[1-[(1S)-2,2-difluorocyclopropyl]-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: Cn1c(-c2cn([C@H]3CC3(F)F)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)NC2[C@H]3CN(C(=O)N[C@@H]4CNC[C@H]4O)C[C@@H]23)c(Cl)c1
• InChI: InChI=1S/C29H29ClF5N9O4/c1-42-19(16-11-44(21-5-28(21,31)32)41-23(16)29(33,34)35)7-37-24(42)26(47)38-12-2-3-13(17(30)4-12)25(46)40-22-14-9-43(10-15(14)22)27(48)39-18-6-36-8-20(18)45/h2-4,7,11,14-15,18,20-22,36,45H,5-6,8-10H2,1H3,(H,38,47)(H,39,48)(H,40,46)/t14-,15+,18-,20-,21+,22?/m1/s1
• InChIKey: DEVZUTBGWCQLTA-ULNYNJENSA-N
• XLogP: 2.49
• TPSA: 158.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.05
LogP ≤ 5	2.49
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-[[5-[1-[(1S)-2,2-difluorocyclopropyl]-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 (1S,5R)-6-[[2-chloro-4-[[5-[1-[(1S)-2,2-difluorocyclopropyl]-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 155098040) is (1S,5R)-6-[[2-chloro-4-[[5-[1-[(1S)-2,2-difluorocyclopropyl]-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 (1S,5R)-6-[[2-chloro-4-[[5-[1-[(1S)-2,2-difluorocyclopropyl]-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 (1S,5R)-6-[[2-chloro-4-[[5-[1-[(1S)-2,2-difluorocyclopropyl]-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 Cn1c(-c2cn([C@H]3CC3(F)F)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)NC2[C@H]3CN(C(=O)N[C@@H]4CNC[C@H]4O)C[C@@H]23)c(Cl)c1.

What is the InChIKey of (1S,5R)-6-[[2-chloro-4-[[5-[1-[(1S)-2,2-difluorocyclopropyl]-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 DEVZUTBGWCQLTA-ULNYNJENSA-N. The full InChI is InChI=1S/C29H29ClF5N9O4/c1-42-19(16-11-44(21-5-28(21,31)32)41-23(16)29(33,34)35)7-37-24(42)26(47)38-12-2-3-13(17(30)4-12)25(46)40-22-14-9-43(10-15(14)22)27(48)39-18-6-36-8-20(18)45/h2-4,7,11,14-15,18,20-22,36,45H,5-6,8-10H2,1H3,(H,38,47)(H,39,48)(H,40,46)/t14-,15+,18-,20-,21+,22?/m1/s1.

What are the key properties of (1S,5R)-6-[[2-chloro-4-[[5-[1-[(1S)-2,2-difluorocyclopropyl]-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?

(1S,5R)-6-[[2-chloro-4-[[5-[1-[(1S)-2,2-difluorocyclopropyl]-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 698.05 g/mol, XLogP of 2.49, 7 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-[[5-[1-[(1S)-2,2-difluorocyclopropyl]-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 155098040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155098040 — identifiers, structure, computed properties (public domain)

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