N-[5-[6,6-dimethyl-2-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-2-yl]-2-fluorophenyl]-5-[[(3-fluoro-3-methylbutyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

C32H39F5N6O2 — CID 170948514

About N-[5-[6,6-dimethyl-2-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-2-yl]-2-fluorophenyl]-5-[[(3-fluoro-3-methylbutyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

N-[5-[6,6-dimethyl-2-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-2-yl]-2-fluorophenyl]-5-[[(3-fluoro-3-methylbutyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 170948514) has the molecular formula C32H39F5N6O2 and a molecular weight of 634.69 g/mol. Its IUPAC name is N-[5-[6,6-dimethyl-2-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-2-yl]-2-fluorophenyl]-5-[[(3-fluoro-3-methylbutyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[6,6-dimethyl-2-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-2-yl]-2-fluorophenyl]-5-[[(3-fluoro-3-methylbutyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• PubChem CID: 170948514
• Molecular Formula: C32H39F5N6O2
• Molecular Weight: 634.69 g/mol
• Exact Mass: 634.31
• IUPAC Name: N-[5-[6,6-dimethyl-2-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-2-yl]-2-fluorophenyl]-5-[[(3-fluoro-3-methylbutyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• SMILES: Cn1cnnc1C1(c2ccc(F)c(NC(=O)c3cc(CNCCC(C)(C)F)cn(CC(F)(F)F)c3=O)c2)CC2(CC(C)(C)C2)C1
• InChI: InChI=1S/C32H39F5N6O2/c1-28(2)14-30(15-28)16-31(17-30,27-41-39-19-42(27)5)21-6-7-23(33)24(11-21)40-25(44)22-10-20(12-38-9-8-29(3,4)34)13-43(26(22)45)18-32(35,36)37/h6-7,10-11,13,19,38H,8-9,12,14-18H2,1-5H3,(H,40,44)
• InChIKey: SWRSFTGUKCDPMM-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 93.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.69
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[6,6-dimethyl-2-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-2-yl]-2-fluorophenyl]-5-[[(3-fluoro-3-methylbutyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?

The IUPAC name of N-[5-[6,6-dimethyl-2-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-2-yl]-2-fluorophenyl]-5-[[(3-fluoro-3-methylbutyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 170948514) is N-[5-[6,6-dimethyl-2-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-2-yl]-2-fluorophenyl]-5-[[(3-fluoro-3-methylbutyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[6,6-dimethyl-2-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-2-yl]-2-fluorophenyl]-5-[[(3-fluoro-3-methylbutyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[5-[6,6-dimethyl-2-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-2-yl]-2-fluorophenyl]-5-[[(3-fluoro-3-methylbutyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is Cn1cnnc1C1(c2ccc(F)c(NC(=O)c3cc(CNCCC(C)(C)F)cn(CC(F)(F)F)c3=O)c2)CC2(CC(C)(C)C2)C1.

What is the InChIKey of N-[5-[6,6-dimethyl-2-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-2-yl]-2-fluorophenyl]-5-[[(3-fluoro-3-methylbutyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?

The InChIKey is SWRSFTGUKCDPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F5N6O2/c1-28(2)14-30(15-28)16-31(17-30,27-41-39-19-42(27)5)21-6-7-23(33)24(11-21)40-25(44)22-10-20(12-38-9-8-29(3,4)34)13-43(26(22)45)18-32(35,36)37/h6-7,10-11,13,19,38H,8-9,12,14-18H2,1-5H3,(H,40,44).

What are the key properties of N-[5-[6,6-dimethyl-2-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-2-yl]-2-fluorophenyl]-5-[[(3-fluoro-3-methylbutyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?

N-[5-[6,6-dimethyl-2-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-2-yl]-2-fluorophenyl]-5-[[(3-fluoro-3-methylbutyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 634.69 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[6,6-dimethyl-2-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-2-yl]-2-fluorophenyl]-5-[[(3-fluoro-3-methylbutyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 170948514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).