1-(4-fluorophenyl)-8-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one

C28H23F4N7O2 — CID 118215159

About 1-(4-fluorophenyl)-8-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one

1-(4-fluorophenyl)-8-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 118215159) has the molecular formula C28H23F4N7O2 and a molecular weight of 565.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-8-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-8-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 118215159
• Molecular Formula: C28H23F4N7O2
• Molecular Weight: 565.53 g/mol
• Exact Mass: 565.18
• IUPAC Name: 1-(4-fluorophenyl)-8-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: O=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)nc2)n1)N1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1
• InChI: InChI=1S/C28H23F4N7O2/c29-19-1-3-20(4-2-19)38-17-35-26(41)27(38)9-13-37(14-10-27)25(40)22-15-23(18-7-11-33-12-8-18)39(36-22)21-5-6-24(34-16-21)28(30,31)32/h1-8,11-12,15-16H,9-10,13-14,17H2,(H,35,41)
• InChIKey: KKNFMWMODSMJBZ-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.53
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-8-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 1-(4-fluorophenyl)-8-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one (CID 118215159) is 1-(4-fluorophenyl)-8-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 1-(4-fluorophenyl)-8-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 1-(4-fluorophenyl)-8-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one is O=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)nc2)n1)N1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1.

What is the InChIKey of 1-(4-fluorophenyl)-8-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is KKNFMWMODSMJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N7O2/c29-19-1-3-20(4-2-19)38-17-35-26(41)27(38)9-13-37(14-10-27)25(40)22-15-23(18-7-11-33-12-8-18)39(36-22)21-5-6-24(34-16-21)28(30,31)32/h1-8,11-12,15-16H,9-10,13-14,17H2,(H,35,41).

What are the key properties of 1-(4-fluorophenyl)-8-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one?

1-(4-fluorophenyl)-8-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 565.53 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-8-[5-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 118215159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).