2-cyclopropyl-N-[1-(difluoromethyl)pyrazol-4-yl]-2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]acetamide

C₂₄H₂₃F₃N₄O₂ — CID 153315589

About 2-cyclopropyl-N-[1-(difluoromethyl)pyrazol-4-yl]-2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]acetamide

2-cyclopropyl-N-[1-(difluoromethyl)pyrazol-4-yl]-2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]acetamide (PubChem CID 153315589) has the molecular formula C₂₄H₂₃F₃N₄O₂ and a molecular weight of 456.47 g/mol. Its IUPAC name is 2-cyclopropyl-N-[1-(difluoromethyl)pyrazol-4-yl]-2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]acetamide.

Molecular Properties

• Compound Name: 2-cyclopropyl-N-[1-(difluoromethyl)pyrazol-4-yl]-2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]acetamide
• PubChem CID: 153315589
• Molecular Formula: C₂₄H₂₃F₃N₄O₂
• Molecular Weight: 456.47 g/mol
• Exact Mass: 456.18
• IUPAC Name: 2-cyclopropyl-N-[1-(difluoromethyl)pyrazol-4-yl]-2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]acetamide
• SMILES: O=C(Nc1cnn(C(F)F)c1)C(C1CC1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
• InChI: InChI=1S/C24H23F3N4O2/c25-13-3-4-19-18(7-13)20(5-6-28-19)33-15-8-16-17(9-15)22(16)21(12-1-2-12)23(32)30-14-10-29-31(11-14)24(26)27/h3-7,10-12,15-17,21-22,24H,1-2,8-9H2,(H,30,32)/t15?,16-,17+,21?,22?
• InChIKey: LABLGMZRWOQSIG-YXRVXCSSSA-N
• XLogP: 5.03
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.47
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[1-(difluoromethyl)pyrazol-4-yl]-2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]acetamide?

The IUPAC name of 2-cyclopropyl-N-[1-(difluoromethyl)pyrazol-4-yl]-2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]acetamide (CID 153315589) is 2-cyclopropyl-N-[1-(difluoromethyl)pyrazol-4-yl]-2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]acetamide.

What is the SMILES notation for 2-cyclopropyl-N-[1-(difluoromethyl)pyrazol-4-yl]-2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]acetamide?

The canonical SMILES for 2-cyclopropyl-N-[1-(difluoromethyl)pyrazol-4-yl]-2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]acetamide is O=C(Nc1cnn(C(F)F)c1)C(C1CC1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12.

What is the InChIKey of 2-cyclopropyl-N-[1-(difluoromethyl)pyrazol-4-yl]-2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]acetamide?

The InChIKey is LABLGMZRWOQSIG-YXRVXCSSSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c25-13-3-4-19-18(7-13)20(5-6-28-19)33-15-8-16-17(9-15)22(16)21(12-1-2-12)23(32)30-14-10-29-31(11-14)24(26)27/h3-7,10-12,15-17,21-22,24H,1-2,8-9H2,(H,30,32)/t15?,16-,17+,21?,22?.

What are the key properties of 2-cyclopropyl-N-[1-(difluoromethyl)pyrazol-4-yl]-2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]acetamide?

2-cyclopropyl-N-[1-(difluoromethyl)pyrazol-4-yl]-2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]acetamide has a molecular weight of 456.47 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-N-[1-(difluoromethyl)pyrazol-4-yl]-2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]acetamide is sourced from PubChem (CID 153315589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153315589 — identifiers, structure, computed properties (public domain)

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