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

C29H24F4N6O2 — CID 118215016

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

1-(4-fluorophenyl)-8-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 118215016) has the molecular formula C29H24F4N6O2 and a molecular weight of 564.54 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-8-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 118215016
• Molecular Formula: C29H24F4N6O2
• Molecular Weight: 564.54 g/mol
• Exact Mass: 564.19
• IUPAC Name: 1-(4-fluorophenyl)-8-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: O=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)cc2)n1)N1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1
• InChI: InChI=1S/C29H24F4N6O2/c30-21-3-7-22(8-4-21)38-18-35-27(41)28(38)11-15-37(16-12-28)26(40)24-17-25(19-9-13-34-14-10-19)39(36-24)23-5-1-20(2-6-23)29(31,32)33/h1-10,13-14,17H,11-12,15-16,18H2,(H,35,41)
• InChIKey: RGKGKKHXVCBGQA-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.54
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-8-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one (CID 118215016) is 1-(4-fluorophenyl)-8-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one is O=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)cc2)n1)N1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1.

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

The InChIKey is RGKGKKHXVCBGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N6O2/c30-21-3-7-22(8-4-21)38-18-35-27(41)28(38)11-15-37(16-12-28)26(40)24-17-25(19-9-13-34-14-10-19)39(36-24)23-5-1-20(2-6-23)29(31,32)33/h1-10,13-14,17H,11-12,15-16,18H2,(H,35,41).

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

1-(4-fluorophenyl)-8-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 564.54 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-8-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 118215016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).