4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylpyrazol-4-yl)-5-(oxetan-3-yl)-2-oxo-1H-pyridine-3-carboxamide

C23H21F4N5O4 — CID 177028424

About 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylpyrazol-4-yl)-5-(oxetan-3-yl)-2-oxo-1H-pyridine-3-carboxamide

4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylpyrazol-4-yl)-5-(oxetan-3-yl)-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 177028424) has the molecular formula C23H21F4N5O4 and a molecular weight of 507.44 g/mol. Its IUPAC name is 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylpyrazol-4-yl)-5-(oxetan-3-yl)-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylpyrazol-4-yl)-5-(oxetan-3-yl)-2-oxo-1H-pyridine-3-carboxamide
• PubChem CID: 177028424
• Molecular Formula: C23H21F4N5O4
• Molecular Weight: 507.44 g/mol
• Exact Mass: 507.15
• IUPAC Name: 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylpyrazol-4-yl)-5-(oxetan-3-yl)-2-oxo-1H-pyridine-3-carboxamide
• SMILES: Cn1cc(NC(=O)c2c(N3CC(Oc4cc(F)cc(C(F)(F)F)c4)C3)c(C3COC3)c[nH]c2=O)cn1
• InChI: InChI=1S/C23H21F4N5O4/c1-31-7-15(5-29-31)30-22(34)19-20(18(6-28-21(19)33)12-10-35-11-12)32-8-17(9-32)36-16-3-13(23(25,26)27)2-14(24)4-16/h2-7,12,17H,8-11H2,1H3,(H,28,33)(H,30,34)
• InChIKey: QOYVZNAUMKGFCI-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 101.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.44
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylpyrazol-4-yl)-5-(oxetan-3-yl)-2-oxo-1H-pyridine-3-carboxamide?

The IUPAC name of 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylpyrazol-4-yl)-5-(oxetan-3-yl)-2-oxo-1H-pyridine-3-carboxamide (CID 177028424) is 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylpyrazol-4-yl)-5-(oxetan-3-yl)-2-oxo-1H-pyridine-3-carboxamide.

What is the SMILES notation for 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylpyrazol-4-yl)-5-(oxetan-3-yl)-2-oxo-1H-pyridine-3-carboxamide?

The canonical SMILES for 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylpyrazol-4-yl)-5-(oxetan-3-yl)-2-oxo-1H-pyridine-3-carboxamide is Cn1cc(NC(=O)c2c(N3CC(Oc4cc(F)cc(C(F)(F)F)c4)C3)c(C3COC3)c[nH]c2=O)cn1.

What is the InChIKey of 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylpyrazol-4-yl)-5-(oxetan-3-yl)-2-oxo-1H-pyridine-3-carboxamide?

The InChIKey is QOYVZNAUMKGFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O4/c1-31-7-15(5-29-31)30-22(34)19-20(18(6-28-21(19)33)12-10-35-11-12)32-8-17(9-32)36-16-3-13(23(25,26)27)2-14(24)4-16/h2-7,12,17H,8-11H2,1H3,(H,28,33)(H,30,34).

What are the key properties of 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylpyrazol-4-yl)-5-(oxetan-3-yl)-2-oxo-1H-pyridine-3-carboxamide?

4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylpyrazol-4-yl)-5-(oxetan-3-yl)-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 507.44 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-fluoro-5-(trifluoromethyl)phenoxy]azetidin-1-yl]-N-(1-methylpyrazol-4-yl)-5-(oxetan-3-yl)-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 177028424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).