5-[(2-methylbutylamino)methyl]-N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

C28H35F3N6O2 — CID 174312480

About 5-[(2-methylbutylamino)methyl]-N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

5-[(2-methylbutylamino)methyl]-N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 174312480) has the molecular formula C28H35F3N6O2 and a molecular weight of 544.62 g/mol. Its IUPAC name is 5-[(2-methylbutylamino)methyl]-N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-methylbutylamino)methyl]-N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• PubChem CID: 174312480
• Molecular Formula: C28H35F3N6O2
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.28
• IUPAC Name: 5-[(2-methylbutylamino)methyl]-N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• SMILES: CCC(C)CNCc1cc(C(=O)Nc2cccc(C3(c4nncn4C)CC(C)C3)c2)c(=O)n(CC(F)(F)F)c1
• InChI: InChI=1S/C28H35F3N6O2/c1-5-18(2)13-32-14-20-9-23(25(39)37(15-20)16-28(29,30)31)24(38)34-22-8-6-7-21(10-22)27(11-19(3)12-27)26-35-33-17-36(26)4/h6-10,15,17-19,32H,5,11-14,16H2,1-4H3,(H,34,38)
• InChIKey: DAXADDSZNLJXRG-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 93.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylbutylamino)methyl]-N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?

The IUPAC name of 5-[(2-methylbutylamino)methyl]-N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 174312480) is 5-[(2-methylbutylamino)methyl]-N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

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

The canonical SMILES for 5-[(2-methylbutylamino)methyl]-N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is CCC(C)CNCc1cc(C(=O)Nc2cccc(C3(c4nncn4C)CC(C)C3)c2)c(=O)n(CC(F)(F)F)c1.

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

The InChIKey is DAXADDSZNLJXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N6O2/c1-5-18(2)13-32-14-20-9-23(25(39)37(15-20)16-28(29,30)31)24(38)34-22-8-6-7-21(10-22)27(11-19(3)12-27)26-35-33-17-36(26)4/h6-10,15,17-19,32H,5,11-14,16H2,1-4H3,(H,34,38).

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

5-[(2-methylbutylamino)methyl]-N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 544.62 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-methylbutylamino)methyl]-N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 174312480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).