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

C24H22F7N7O2 — CID 130453029

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

4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (PubChem CID 130453029) has the molecular formula C24H22F7N7O2 and a molecular weight of 573.47 g/mol. Its IUPAC name is 4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

Molecular Properties

• Compound Name: 4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
• PubChem CID: 130453029
• Molecular Formula: C24H22F7N7O2
• Molecular Weight: 573.47 g/mol
• Exact Mass: 573.17
• IUPAC Name: 4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
• SMILES: O=C1NC(c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ccn(C3CCC3)n2)=C1c1nn[nH]n1
• InChI: InChI=1S/C24H22F7N7O2/c25-17-11-14(40-10-2-8-23(26,27)28)5-6-16(17)22(24(29,30)31)12-15(18-7-9-38(35-18)13-3-1-4-13)19(21(39)32-22)20-33-36-37-34-20/h5-7,9,11,13H,1-4,8,10,12H2,(H,32,39)(H,33,34,36,37)
• InChIKey: YOOBACNCUVNRSZ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.47
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (CID 130453029) is 4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

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

The canonical SMILES for 4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is O=C1NC(c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ccn(C3CCC3)n2)=C1c1nn[nH]n1.

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

The InChIKey is YOOBACNCUVNRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F7N7O2/c25-17-11-14(40-10-2-8-23(26,27)28)5-6-16(17)22(24(29,30)31)12-15(18-7-9-38(35-18)13-3-1-4-13)19(21(39)32-22)20-33-36-37-34-20/h5-7,9,11,13H,1-4,8,10,12H2,(H,32,39)(H,33,34,36,37).

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

4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one has a molecular weight of 573.47 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 130453029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).