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

C31H38F4N6O2 — CID 170948521

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

N-[2-fluoro-5-[6-methyl-2-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-2-yl]phenyl]-5-[(3-methylbutylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 170948521) has the molecular formula C31H38F4N6O2 and a molecular weight of 602.68 g/mol. Its IUPAC name is N-[2-fluoro-5-[6-methyl-2-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-2-yl]phenyl]-5-[(3-methylbutylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-fluoro-5-[6-methyl-2-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-2-yl]phenyl]-5-[(3-methylbutylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• PubChem CID: 170948521
• Molecular Formula: C31H38F4N6O2
• Molecular Weight: 602.68 g/mol
• Exact Mass: 602.30
• IUPAC Name: N-[2-fluoro-5-[6-methyl-2-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-2-yl]phenyl]-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)C4)C3)ccc2F)c(=O)n(CC(F)(F)F)c1
• InChI: InChI=1S/C31H38F4N6O2/c1-19(2)7-8-36-13-21-9-23(27(43)41(14-21)17-31(33,34)35)26(42)38-25-10-22(5-6-24(25)32)30(28-39-37-18-40(28)4)15-29(16-30)11-20(3)12-29/h5-6,9-10,14,18-20,36H,7-8,11-13,15-17H2,1-4H3,(H,38,42)
• InChIKey: PXRDBKKRZFFWIJ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 93.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.68
LogP ≤ 5	5.56
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-[2-fluoro-5-[6-methyl-2-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-2-yl]phenyl]-5-[(3-methylbutylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?

The IUPAC name of N-[2-fluoro-5-[6-methyl-2-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-2-yl]phenyl]-5-[(3-methylbutylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 170948521) is N-[2-fluoro-5-[6-methyl-2-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-2-yl]phenyl]-5-[(3-methylbutylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[2-fluoro-5-[6-methyl-2-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-2-yl]phenyl]-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)C4)C3)ccc2F)c(=O)n(CC(F)(F)F)c1.

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

The InChIKey is PXRDBKKRZFFWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F4N6O2/c1-19(2)7-8-36-13-21-9-23(27(43)41(14-21)17-31(33,34)35)26(42)38-25-10-22(5-6-24(25)32)30(28-39-37-18-40(28)4)15-29(16-30)11-20(3)12-29/h5-6,9-10,14,18-20,36H,7-8,11-13,15-17H2,1-4H3,(H,38,42).

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

N-[2-fluoro-5-[6-methyl-2-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-2-yl]phenyl]-5-[(3-methylbutylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 602.68 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-5-[6-methyl-2-(4-methyl-1,2,4-triazol-3-yl)spiro[3.3]heptan-2-yl]phenyl]-5-[(3-methylbutylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 170948521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).