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

C27H33F3N6O3 — CID 170948508

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

N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-[[(2S)-2-methylmorpholin-4-yl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 170948508) has the molecular formula C27H33F3N6O3 and a molecular weight of 546.59 g/mol. Its IUPAC name is N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-[[(2S)-2-methylmorpholin-4-yl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-[[(2S)-2-methylmorpholin-4-yl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• PubChem CID: 170948508
• Molecular Formula: C27H33F3N6O3
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.26
• IUPAC Name: N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-[[(2S)-2-methylmorpholin-4-yl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• SMILES: C[C@H]1CN(Cc2cc(C(=O)Nc3cccc(C(C)(C)Cc4nncn4C)c3)c(=O)n(CC(F)(F)F)c2)CCO1
• InChI: InChI=1S/C27H33F3N6O3/c1-18-13-35(8-9-39-18)14-19-10-22(25(38)36(15-19)16-27(28,29)30)24(37)32-21-7-5-6-20(11-21)26(2,3)12-23-33-31-17-34(23)4/h5-7,10-11,15,17-18H,8-9,12-14,16H2,1-4H3,(H,32,37)/t18-/m0/s1
• InChIKey: UWQKSKLDMRRSFX-SFHVURJKSA-N
• XLogP: 3.53
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-[[(2S)-2-methylmorpholin-4-yl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 170948508) is N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-[[(2S)-2-methylmorpholin-4-yl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-[[(2S)-2-methylmorpholin-4-yl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is C[C@H]1CN(Cc2cc(C(=O)Nc3cccc(C(C)(C)Cc4nncn4C)c3)c(=O)n(CC(F)(F)F)c2)CCO1.

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

The InChIKey is UWQKSKLDMRRSFX-SFHVURJKSA-N. The full InChI is InChI=1S/C27H33F3N6O3/c1-18-13-35(8-9-39-18)14-19-10-22(25(38)36(15-19)16-27(28,29)30)24(37)32-21-7-5-6-20(11-21)26(2,3)12-23-33-31-17-34(23)4/h5-7,10-11,15,17-18H,8-9,12-14,16H2,1-4H3,(H,32,37)/t18-/m0/s1.

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

N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-[[(2S)-2-methylmorpholin-4-yl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 546.59 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-[[(2S)-2-methylmorpholin-4-yl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 170948508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).