N-[6-[[2-fluoro-3-[2-(1-methylcyclopropyl)ethynyl]phenyl]methyl]-5-(3,3,3-trifluoropropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide

C23H26F4N2O3S — CID 165393591

About N-[6-[[2-fluoro-3-[2-(1-methylcyclopropyl)ethynyl]phenyl]methyl]-5-(3,3,3-trifluoropropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide

N-[6-[[2-fluoro-3-[2-(1-methylcyclopropyl)ethynyl]phenyl]methyl]-5-(3,3,3-trifluoropropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide (PubChem CID 165393591) has the molecular formula C23H26F4N2O3S and a molecular weight of 486.53 g/mol. Its IUPAC name is N-[6-[[2-fluoro-3-[2-(1-methylcyclopropyl)ethynyl]phenyl]methyl]-5-(3,3,3-trifluoropropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[2-fluoro-3-[2-(1-methylcyclopropyl)ethynyl]phenyl]methyl]-5-(3,3,3-trifluoropropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
• PubChem CID: 165393591
• Molecular Formula: C23H26F4N2O3S
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.16
• IUPAC Name: N-[6-[[2-fluoro-3-[2-(1-methylcyclopropyl)ethynyl]phenyl]methyl]-5-(3,3,3-trifluoropropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
• SMILES: CC1(C#Cc2cccc(CC3C(NS(C)(=O)=O)C4(CC4)CN3C(=O)CC(F)(F)F)c2F)CC1
• InChI: InChI=1S/C23H26F4N2O3S/c1-21(8-9-21)7-6-15-4-3-5-16(19(15)24)12-17-20(28-33(2,31)32)22(10-11-22)14-29(17)18(30)13-23(25,26)27/h3-5,17,20,28H,8-14H2,1-2H3
• InChIKey: LILVUURVWBNGNF-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-fluoro-3-[2-(1-methylcyclopropyl)ethynyl]phenyl]methyl]-5-(3,3,3-trifluoropropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide?

The IUPAC name of N-[6-[[2-fluoro-3-[2-(1-methylcyclopropyl)ethynyl]phenyl]methyl]-5-(3,3,3-trifluoropropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide (CID 165393591) is N-[6-[[2-fluoro-3-[2-(1-methylcyclopropyl)ethynyl]phenyl]methyl]-5-(3,3,3-trifluoropropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide.

What is the SMILES notation for N-[6-[[2-fluoro-3-[2-(1-methylcyclopropyl)ethynyl]phenyl]methyl]-5-(3,3,3-trifluoropropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide?

The canonical SMILES for N-[6-[[2-fluoro-3-[2-(1-methylcyclopropyl)ethynyl]phenyl]methyl]-5-(3,3,3-trifluoropropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide is CC1(C#Cc2cccc(CC3C(NS(C)(=O)=O)C4(CC4)CN3C(=O)CC(F)(F)F)c2F)CC1.

What is the InChIKey of N-[6-[[2-fluoro-3-[2-(1-methylcyclopropyl)ethynyl]phenyl]methyl]-5-(3,3,3-trifluoropropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide?

The InChIKey is LILVUURVWBNGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N2O3S/c1-21(8-9-21)7-6-15-4-3-5-16(19(15)24)12-17-20(28-33(2,31)32)22(10-11-22)14-29(17)18(30)13-23(25,26)27/h3-5,17,20,28H,8-14H2,1-2H3.

What are the key properties of N-[6-[[2-fluoro-3-[2-(1-methylcyclopropyl)ethynyl]phenyl]methyl]-5-(3,3,3-trifluoropropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide?

N-[6-[[2-fluoro-3-[2-(1-methylcyclopropyl)ethynyl]phenyl]methyl]-5-(3,3,3-trifluoropropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide has a molecular weight of 486.53 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[2-fluoro-3-[2-(1-methylcyclopropyl)ethynyl]phenyl]methyl]-5-(3,3,3-trifluoropropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide is sourced from PubChem (CID 165393591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).