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

C25H25F3N6O3 — CID 170948577

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

N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-5-(prop-2-enoylamino)phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 170948577) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-5-(prop-2-enoylamino)phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-5-(prop-2-enoylamino)phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• PubChem CID: 170948577
• Molecular Formula: C25H25F3N6O3
• Molecular Weight: 514.51 g/mol
• Exact Mass: 514.19
• IUPAC Name: N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-5-(prop-2-enoylamino)phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• SMILES: C=CC(=O)Nc1cc(NC(=O)c2cccn(CC(F)(F)F)c2=O)cc(C2(c3nncn3C)CC(C)C2)c1
• InChI: InChI=1S/C25H25F3N6O3/c1-4-20(35)30-17-8-16(24(11-15(2)12-24)23-32-29-14-33(23)3)9-18(10-17)31-21(36)19-6-5-7-34(22(19)37)13-25(26,27)28/h4-10,14-15H,1,11-13H2,2-3H3,(H,30,35)(H,31,36)
• InChIKey: LKHHOYHFRPUZJJ-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 110.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-5-(prop-2-enoylamino)phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 170948577) is N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-5-(prop-2-enoylamino)phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-5-(prop-2-enoylamino)phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is C=CC(=O)Nc1cc(NC(=O)c2cccn(CC(F)(F)F)c2=O)cc(C2(c3nncn3C)CC(C)C2)c1.

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

The InChIKey is LKHHOYHFRPUZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c1-4-20(35)30-17-8-16(24(11-15(2)12-24)23-32-29-14-33(23)3)9-18(10-17)31-21(36)19-6-5-7-34(22(19)37)13-25(26,27)28/h4-10,14-15H,1,11-13H2,2-3H3,(H,30,35)(H,31,36).

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

N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-5-(prop-2-enoylamino)phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 514.51 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-5-(prop-2-enoylamino)phenyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 170948577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).