N-[5-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide

C25H23F3N6O3 — CID 130405036

About N-[5-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide

N-[5-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 130405036) has the molecular formula C25H23F3N6O3 and a molecular weight of 512.49 g/mol. Its IUPAC name is N-[5-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 130405036
• Molecular Formula: C25H23F3N6O3
• Molecular Weight: 512.49 g/mol
• Exact Mass: 512.18
• IUPAC Name: N-[5-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: CCn1cc(C(=O)Nc2cnc(C)c(-c3cnc(N4CC(C)(O)C4)c(C#N)c3)c2)cc(C(F)(F)F)c1=O
• InChI: InChI=1S/C25H23F3N6O3/c1-4-33-11-17(6-20(23(33)36)25(26,27)28)22(35)32-18-7-19(14(2)30-10-18)16-5-15(8-29)21(31-9-16)34-12-24(3,37)13-34/h5-7,9-11,37H,4,12-13H2,1-3H3,(H,32,35)
• InChIKey: WASPJXFGFWPRMD-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 124.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of N-[5-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide (CID 130405036) is N-[5-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[5-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide is CCn1cc(C(=O)Nc2cnc(C)c(-c3cnc(N4CC(C)(O)C4)c(C#N)c3)c2)cc(C(F)(F)F)c1=O.

What is the InChIKey of N-[5-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is WASPJXFGFWPRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O3/c1-4-33-11-17(6-20(23(33)36)25(26,27)28)22(35)32-18-7-19(14(2)30-10-18)16-5-15(8-29)21(31-9-16)34-12-24(3,37)13-34/h5-7,9-11,37H,4,12-13H2,1-3H3,(H,32,35).

What are the key properties of N-[5-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide?

N-[5-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 512.49 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 130405036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).