1-(2,4-difluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one

C28H21F5N6O2 — CID 118215137

IUPAC1-(2,4-difluorophenyl)-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)cc1F
InChIInChI=1S/C28H21F5N6O2/c29-17-3-4-23(19(30)10-17)38-15-35-27(41)28(38)5-8-37(9-6-28)26(40)22-13-24(16-2-1-7-34-14-16)39(36-22)18-11-20(31)25(33)21(32)12-18/h1-4,7,10-14H,5-6,8-9,15H2,(H,35,41)
InChIKeyMBWAJJGULXICSV-UHFFFAOYSA-N
MW568.51 g/mol
LogP4.20
Rot. Bonds4

About 1-(2,4-difluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one

1-(2,4-difluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 118215137) has the molecular formula C28H21F5N6O2 and a molecular weight of 568.51 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID118215137
Molecular FormulaC28H21F5N6O2
Molecular Weight568.51 g/mol
Exact Mass568.16
IUPAC Name1-(2,4-difluorophenyl)-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)cc1F
InChIInChI=1S/C28H21F5N6O2/c29-17-3-4-23(19(30)10-17)38-15-35-27(41)28(38)5-8-37(9-6-28)26(40)22-13-24(16-2-1-7-34-14-16)39(36-22)18-11-20(31)25(33)21(32)12-18/h1-4,7,10-14H,5-6,8-9,15H2,(H,35,41)
InChIKeyMBWAJJGULXICSV-UHFFFAOYSA-N
XLogP4.20
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.51
LogP ≤ 54.20
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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one (CID 118215137) is 1-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-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 MBWAJJGULXICSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F5N6O2/c29-17-3-4-23(19(30)10-17)38-15-35-27(41)28(38)5-8-37(9-6-28)26(40)22-13-24(16-2-1-7-34-14-16)39(36-22)18-11-20(31)25(33)21(32)12-18/h1-4,7,10-14H,5-6,8-9,15H2,(H,35,41).
What are the key properties of 1-(2,4-difluorophenyl)-8-[5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one?
1-(2,4-difluorophenyl)-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 568.51 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-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 118215137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).