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

C31H25F6N5O3 — CID 149175506

IUPAC1-[4-(difluoromethoxy)phenyl]-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(OC(F)F)cc1
InChIInChI=1S/C31H25F6N5O3/c32-24-16-21(5-8-23(24)31(35,36)37)42-26(19-2-1-12-38-18-19)17-25(39-42)28(44)40-14-10-30(11-15-40)27(43)9-13-41(30)20-3-6-22(7-4-20)45-29(33)34/h1-8,12,16-18,29H,9-11,13-15H2
InChIKeyWZXDUVFFTCRNAS-UHFFFAOYSA-N
MW629.56 g/mol
LogP6.15
Rot. Bonds6

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

1-[4-(difluoromethoxy)phenyl]-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one (PubChem CID 149175506) has the molecular formula C31H25F6N5O3 and a molecular weight of 629.56 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-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-(difluoromethoxy)phenyl]-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one
PubChem CID149175506
Molecular FormulaC31H25F6N5O3
Molecular Weight629.56 g/mol
Exact Mass629.19
IUPAC Name1-[4-(difluoromethoxy)phenyl]-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(OC(F)F)cc1
InChIInChI=1S/C31H25F6N5O3/c32-24-16-21(5-8-23(24)31(35,36)37)42-26(19-2-1-12-38-18-19)17-25(39-42)28(44)40-14-10-30(11-15-40)27(43)9-13-41(30)20-3-6-22(7-4-20)45-29(33)34/h1-8,12,16-18,29H,9-11,13-15H2
InChIKeyWZXDUVFFTCRNAS-UHFFFAOYSA-N
XLogP6.15
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.56
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluoro-4-(2-(1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2-oxoethyl)phenyl)pyridin-2(1H)-one
CID 10298942
1-(4-(2-(1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2-oxoethyl)phenyl)piperidin-2-one
CID 44446659
N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-5-methoxy-2-(triazol-2-yl)benzamide
CID 57389318
1-(4-methoxyphenyl)-5-N-phenyl-3-N-(pyridin-3-ylmethyl)pyrazole-3,5-dicarboxamide
CID 10938858
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 24981609
1-(2-(pyridin-4-yl)ethyl)-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazole-5-carboxamide
CID 44431899
[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(3-methoxyphenyl)methanone
CID 155549742
(1-Benzyl-3-pyridin-3-ylpyrazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 16301343
3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxamide
CID 23723325
3-methyl-1-(2-(pyridin-4-yl)ethyl)-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazole-5-carboxamide
CID 44431915
1-(4-Methoxyphenyl)-6-[4-(2-oxopiperidin-1-yl)phenyl]-3-(triazol-1-ylmethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 137658618
(7S)-3-(2-methoxypyridin-4-yl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 117821237

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-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-(difluoromethoxy)phenyl]-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one (CID 149175506) is 1-[4-(difluoromethoxy)phenyl]-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-(difluoromethoxy)phenyl]-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-(difluoromethoxy)phenyl]-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(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one?
The InChIKey is WZXDUVFFTCRNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F6N5O3/c32-24-16-21(5-8-23(24)31(35,36)37)42-26(19-2-1-12-38-18-19)17-25(39-42)28(44)40-14-10-30(11-15-40)27(43)9-13-41(30)20-3-6-22(7-4-20)45-29(33)34/h1-8,12,16-18,29H,9-11,13-15H2.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one?
1-[4-(difluoromethoxy)phenyl]-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 629.56 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-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 149175506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).