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

C31H26F5N5O2 — CID 158510025

IUPAC1-(4-fluoro-3-methylphenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one
SMILESCc1cc(N2CCC(=O)C23CCN(C(=O)c2cc(-c4cccnc4)n(-c4ccc(C(F)(F)F)c(F)c4)n2)CC3)ccc1F
InChIInChI=1S/C31H26F5N5O2/c1-19-15-21(5-7-24(19)32)40-12-8-28(42)30(40)9-13-39(14-10-30)29(43)26-17-27(20-3-2-11-37-18-20)41(38-26)22-4-6-23(25(33)16-22)31(34,35)36/h2-7,11,15-18H,8-10,12-14H2,1H3
InChIKeyGRFRNELXCUTHIS-UHFFFAOYSA-N
MW595.57 g/mol
LogP5.99
Rot. Bonds4

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

1-(4-fluoro-3-methylphenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one (PubChem CID 158510025) has the molecular formula C31H26F5N5O2 and a molecular weight of 595.57 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-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-fluoro-3-methylphenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one
PubChem CID158510025
Molecular FormulaC31H26F5N5O2
Molecular Weight595.57 g/mol
Exact Mass595.20
IUPAC Name1-(4-fluoro-3-methylphenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one
SMILESCc1cc(N2CCC(=O)C23CCN(C(=O)c2cc(-c4cccnc4)n(-c4ccc(C(F)(F)F)c(F)c4)n2)CC3)ccc1F
InChIInChI=1S/C31H26F5N5O2/c1-19-15-21(5-7-24(19)32)40-12-8-28(42)30(40)9-13-39(14-10-30)29(43)26-17-27(20-3-2-11-37-18-20)41(38-26)22-4-6-23(25(33)16-22)31(34,35)36/h2-7,11,15-18H,8-10,12-14H2,1H3
InChIKeyGRFRNELXCUTHIS-UHFFFAOYSA-N
XLogP5.99
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.57
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)-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-fluoro-3-methylphenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one (CID 158510025) is 1-(4-fluoro-3-methylphenyl)-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-fluoro-3-methylphenyl)-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-fluoro-3-methylphenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one is Cc1cc(N2CCC(=O)C23CCN(C(=O)c2cc(-c4cccnc4)n(-c4ccc(C(F)(F)F)c(F)c4)n2)CC3)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one?
The InChIKey is GRFRNELXCUTHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F5N5O2/c1-19-15-21(5-7-24(19)32)40-12-8-28(42)30(40)9-13-39(14-10-30)29(43)26-17-27(20-3-2-11-37-18-20)41(38-26)22-4-6-23(25(33)16-22)31(34,35)36/h2-7,11,15-18H,8-10,12-14H2,1H3.
What are the key properties of 1-(4-fluoro-3-methylphenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-4-one?
1-(4-fluoro-3-methylphenyl)-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 595.57 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)-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 158510025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).