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

C32H40F4N6O2 — CID 170948604

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-methylbutylamino)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-methylbutylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 170948604) has the molecular formula C32H40F4N6O2 and a molecular weight of 616.70 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-methylbutylamino)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-methylbutylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• PubChem CID: 170948604
• Molecular Formula: C32H40F4N6O2
• Molecular Weight: 616.70 g/mol
• Exact Mass: 616.31
• 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-methylbutylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• SMILES: CC(C)CCNCc1cc(C(=O)Nc2cc(C3(c4nncn4C)CC4(CC(C)(C)C4)C3)ccc2F)c(=O)n(CC(F)(F)F)c1
• InChI: InChI=1S/C32H40F4N6O2/c1-20(2)8-9-37-12-21-10-23(27(44)42(13-21)18-32(34,35)36)26(43)39-25-11-22(6-7-24(25)33)31(28-40-38-19-41(28)5)16-30(17-31)14-29(3,4)15-30/h6-7,10-11,13,19-20,37H,8-9,12,14-18H2,1-5H3,(H,39,43)
• InChIKey: WXSJVRBKTRQSES-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 93.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.70
LogP ≤ 5	5.95
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-methylbutylamino)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-methylbutylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 170948604) 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-methylbutylamino)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-methylbutylamino)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-methylbutylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is CC(C)CCNCc1cc(C(=O)Nc2cc(C3(c4nncn4C)CC4(CC(C)(C)C4)C3)ccc2F)c(=O)n(CC(F)(F)F)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-methylbutylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?

The InChIKey is WXSJVRBKTRQSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F4N6O2/c1-20(2)8-9-37-12-21-10-23(27(44)42(13-21)18-32(34,35)36)26(43)39-25-11-22(6-7-24(25)33)31(28-40-38-19-41(28)5)16-30(17-31)14-29(3,4)15-30/h6-7,10-11,13,19-20,37H,8-9,12,14-18H2,1-5H3,(H,39,43).

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-methylbutylamino)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-methylbutylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 616.70 g/mol, XLogP of 5.95, 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-methylbutylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 170948604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).