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

C29H37F3N6O2 — CID 170948554

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

N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-[1-(2-methylpropylamino)ethyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 170948554) has the molecular formula C29H37F3N6O2 and a molecular weight of 558.65 g/mol. Its IUPAC name is N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-[1-(2-methylpropylamino)ethyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-[1-(2-methylpropylamino)ethyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• PubChem CID: 170948554
• Molecular Formula: C29H37F3N6O2
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.29
• IUPAC Name: N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-[1-(2-methylpropylamino)ethyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• SMILES: CC(C)CNC(C)c1cc(C(=O)Nc2cccc(C3(c4nncn4C)CC(C)(C)C3)c2)c(=O)n(CC(F)(F)F)c1
• InChI: InChI=1S/C29H37F3N6O2/c1-18(2)12-33-19(3)20-10-23(25(40)38(13-20)16-29(30,31)32)24(39)35-22-9-7-8-21(11-22)28(14-27(4,5)15-28)26-36-34-17-37(26)6/h7-11,13,17-19,33H,12,14-16H2,1-6H3,(H,35,39)
• InChIKey: GYRPJOHMNQKNJT-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 93.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-[1-(2-methylpropylamino)ethyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 170948554) is N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-[1-(2-methylpropylamino)ethyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-[1-(2-methylpropylamino)ethyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is CC(C)CNC(C)c1cc(C(=O)Nc2cccc(C3(c4nncn4C)CC(C)(C)C3)c2)c(=O)n(CC(F)(F)F)c1.

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

The InChIKey is GYRPJOHMNQKNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N6O2/c1-18(2)12-33-19(3)20-10-23(25(40)38(13-20)16-29(30,31)32)24(39)35-22-9-7-8-21(11-22)28(14-27(4,5)15-28)26-36-34-17-37(26)6/h7-11,13,17-19,33H,12,14-16H2,1-6H3,(H,35,39).

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

N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-[1-(2-methylpropylamino)ethyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 558.65 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-[1-(2-methylpropylamino)ethyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 170948554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).