(2S)-4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

C25H24F7N7O — CID 118362607

About (2S)-4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

(2S)-4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (PubChem CID 118362607) has the molecular formula C25H24F7N7O and a molecular weight of 571.50 g/mol. Its IUPAC name is (2S)-4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

Molecular Properties

• Compound Name: (2S)-4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
• PubChem CID: 118362607
• Molecular Formula: C25H24F7N7O
• Molecular Weight: 571.50 g/mol
• Exact Mass: 571.19
• IUPAC Name: (2S)-4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
• SMILES: O=C1N[C@@](c2ccc(CCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ccn(C3CCC3)n2)=C1c1nn[nH]n1
• InChI: InChI=1S/C25H24F7N7O/c26-18-12-14(4-1-2-10-24(27,28)29)7-8-17(18)23(25(30,31)32)13-16(19-9-11-39(36-19)15-5-3-6-15)20(22(40)33-23)21-34-37-38-35-21/h7-9,11-12,15H,1-6,10,13H2,(H,33,40)(H,34,35,37,38)/t23-/m0/s1
• InChIKey: GQXUUZLPFGQPAO-QHCPKHFHSA-N
• XLogP: 5.42
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.50
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

The IUPAC name of (2S)-4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (CID 118362607) is (2S)-4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

What is the SMILES notation for (2S)-4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

The canonical SMILES for (2S)-4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is O=C1N[C@@](c2ccc(CCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ccn(C3CCC3)n2)=C1c1nn[nH]n1.

What is the InChIKey of (2S)-4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

The InChIKey is GQXUUZLPFGQPAO-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24F7N7O/c26-18-12-14(4-1-2-10-24(27,28)29)7-8-17(18)23(25(30,31)32)13-16(19-9-11-39(36-19)15-5-3-6-15)20(22(40)33-23)21-34-37-38-35-21/h7-9,11-12,15H,1-6,10,13H2,(H,33,40)(H,34,35,37,38)/t23-/m0/s1.

What are the key properties of (2S)-4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

(2S)-4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one has a molecular weight of 571.50 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 118362607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).