8-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C30H24F4N6O3 — CID 118215024

About 8-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 118215024) has the molecular formula C30H24F4N6O3 and a molecular weight of 592.55 g/mol. Its IUPAC name is 8-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 8-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 118215024
• Molecular Formula: C30H24F4N6O3
• Molecular Weight: 592.55 g/mol
• Exact Mass: 592.18
• IUPAC Name: 8-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: CC(F)(F)c1ccc(-n2nc(C(=O)N3CCC4(CC3)C(=O)NC(=O)N4c3ccc(F)cc3)cc2-c2cccnc2)cc1F
• InChI: InChI=1S/C30H24F4N6O3/c1-29(33,34)22-9-8-21(15-23(22)32)40-25(18-3-2-12-35-17-18)16-24(37-40)26(41)38-13-10-30(11-14-38)27(42)36-28(43)39(30)20-6-4-19(31)5-7-20/h2-9,12,15-17H,10-11,13-14H2,1H3,(H,36,42,43)
• InChIKey: TURGZENHPAWAGR-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.55
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 8-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 118215024) is 8-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 8-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 8-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(F)(F)c1ccc(-n2nc(C(=O)N3CCC4(CC3)C(=O)NC(=O)N4c3ccc(F)cc3)cc2-c2cccnc2)cc1F.

What is the InChIKey of 8-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is TURGZENHPAWAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F4N6O3/c1-29(33,34)22-9-8-21(15-23(22)32)40-25(18-3-2-12-35-17-18)16-24(37-40)26(41)38-13-10-30(11-14-38)27(42)36-28(43)39(30)20-6-4-19(31)5-7-20/h2-9,12,15-17H,10-11,13-14H2,1H3,(H,36,42,43).

What are the key properties of 8-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

8-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 592.55 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 118215024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).