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

C28H22F4N6O2 — CID 118215081

IUPAC1-(4-fluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C(c1cc(-c2cccnc2)n(-c2cc(F)c(F)c(F)c2)n1)N1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1
InChIInChI=1S/C28H22F4N6O2/c29-18-3-5-19(6-4-18)37-16-34-27(40)28(37)7-10-36(11-8-28)26(39)23-14-24(17-2-1-9-33-15-17)38(35-23)20-12-21(30)25(32)22(31)13-20/h1-6,9,12-15H,7-8,10-11,16H2,(H,34,40)
InChIKeyPAIZYHIIPBRLBF-UHFFFAOYSA-N
MW550.52 g/mol
LogP4.06
Rot. Bonds4

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

1-(4-fluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 118215081) has the molecular formula C28H22F4N6O2 and a molecular weight of 550.52 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID118215081
Molecular FormulaC28H22F4N6O2
Molecular Weight550.52 g/mol
Exact Mass550.17
IUPAC Name1-(4-fluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C(c1cc(-c2cccnc2)n(-c2cc(F)c(F)c(F)c2)n1)N1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1
InChIInChI=1S/C28H22F4N6O2/c29-18-3-5-19(6-4-18)37-16-34-27(40)28(37)7-10-36(11-8-28)26(39)23-14-24(17-2-1-9-33-15-17)38(35-23)20-12-21(30)25(32)22(31)13-20/h1-6,9,12-15H,7-8,10-11,16H2,(H,34,40)
InChIKeyPAIZYHIIPBRLBF-UHFFFAOYSA-N
XLogP4.06
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 1-(4-fluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one (CID 118215081) is 1-(4-fluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 1-(4-fluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 1-(4-fluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one is O=C(c1cc(-c2cccnc2)n(-c2cc(F)c(F)c(F)c2)n1)N1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is PAIZYHIIPBRLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N6O2/c29-18-3-5-19(6-4-18)37-16-34-27(40)28(37)7-10-36(11-8-28)26(39)23-14-24(17-2-1-9-33-15-17)38(35-23)20-12-21(30)25(32)22(31)13-20/h1-6,9,12-15H,7-8,10-11,16H2,(H,34,40).
What are the key properties of 1-(4-fluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one?
1-(4-fluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 550.52 g/mol, XLogP of 4.06, 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-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 118215081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).