1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one

C30H24F5N5O2 — CID 153158930

IUPAC1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one
SMILESO=C(c1cc(-c2cccnc2)n(-c2ccc(C(F)(F)F)c(F)c2)n1)N1CCC2(CC1)C(=O)CCN2c1ccc(F)cc1
InChIInChI=1S/C30H24F5N5O2/c31-20-3-5-21(6-4-20)39-13-9-27(41)29(39)10-14-38(15-11-29)28(42)25-17-26(19-2-1-12-36-18-19)40(37-25)22-7-8-23(24(32)16-22)30(33,34)35/h1-8,12,16-18H,9-11,13-15H2
InChIKeyWBYSHWCRQHPTKJ-UHFFFAOYSA-N
MW581.55 g/mol
LogP5.69
Rot. Bonds4

About 1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one

1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one (PubChem CID 153158930) has the molecular formula C30H24F5N5O2 and a molecular weight of 581.55 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one
PubChem CID153158930
Molecular FormulaC30H24F5N5O2
Molecular Weight581.55 g/mol
Exact Mass581.19
IUPAC Name1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one
SMILESO=C(c1cc(-c2cccnc2)n(-c2ccc(C(F)(F)F)c(F)c2)n1)N1CCC2(CC1)C(=O)CCN2c1ccc(F)cc1
InChIInChI=1S/C30H24F5N5O2/c31-20-3-5-21(6-4-20)39-13-9-27(41)29(39)10-14-38(15-11-29)28(42)25-17-26(19-2-1-12-36-18-19)40(37-25)22-7-8-23(24(32)16-22)30(33,34)35/h1-8,12,16-18H,9-11,13-15H2
InChIKeyWBYSHWCRQHPTKJ-UHFFFAOYSA-N
XLogP5.69
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.55
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 57389725
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CID 118355646
[4-[2-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]-pyrazolo[1,5-a]pyridin-7-ylmethanone
CID 57400053
N-Pyridin-4-yl-4-(3-pyridin-3-yl-5-trifluoromethyl-pyrazol-1-yl)-benzamide
CID 17748340
1-(4-Fluorophenyl)-2-[4-(1-methyl-1H-pyrazole-3-carbonyl)-piperazin-1-yl]ethanone
CID 24811854
1-(4-Fluorophenyl)-2-[4-(1-methyl-5-trifluoromethyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 46901908
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CID 46901909
N-ethyl-5-methyl-2-(triazol-2-yl)-N-[2-[3-[4-(trifluoromethyl)pyridin-2-yl]pyrazol-1-yl]ethyl]benzamide
CID 57389232
N-ethyl-5-methyl-2-(triazol-2-yl)-N-[2-[3-[6-(trifluoromethyl)pyridin-2-yl]pyrazol-1-yl]ethyl]benzamide
CID 57389400
N-ethyl-5-methyl-2-(triazol-2-yl)-N-[2-[3-[5-(trifluoromethyl)pyridin-2-yl]pyrazol-1-yl]ethyl]benzamide
CID 57389401
N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide
CID 57389637
N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-N,5-dimethyl-2-(triazol-2-yl)benzamide
CID 57389801

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one?
The IUPAC name of 1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one (CID 153158930) is 1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one.
What is the SMILES notation for 1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one?
The canonical SMILES for 1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one is O=C(c1cc(-c2cccnc2)n(-c2ccc(C(F)(F)F)c(F)c2)n1)N1CCC2(CC1)C(=O)CCN2c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one?
The InChIKey is WBYSHWCRQHPTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F5N5O2/c31-20-3-5-21(6-4-20)39-13-9-27(41)29(39)10-14-38(15-11-29)28(42)25-17-26(19-2-1-12-36-18-19)40(37-25)22-7-8-23(24(32)16-22)30(33,34)35/h1-8,12,16-18H,9-11,13-15H2.
What are the key properties of 1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one?
1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one has a molecular weight of 581.55 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one is sourced from PubChem (CID 153158930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).