1'-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-4'-one

C31H25F5N6O2 — CID 118215055

IUPAC1'-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-4'-one
SMILESO=C(c1cc(-c2cccnc2)n(-c2ccc(C(F)(F)F)c(F)c2)n1)N1C2CCC1CC1(C2)C(=O)NCN1c1ccc(F)cc1
InChIInChI=1S/C31H25F5N6O2/c32-19-3-5-20(6-4-19)40-17-38-29(44)30(40)14-22-7-8-23(15-30)41(22)28(43)26-13-27(18-2-1-11-37-16-18)42(39-26)21-9-10-24(25(33)12-21)31(34,35)36/h1-6,9-13,16,22-23H,7-8,14-15,17H2,(H,38,44)
InChIKeyUKKYZDPIIQYFFN-UHFFFAOYSA-N
MW608.57 g/mol
LogP5.33
Rot. Bonds4

About 1'-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-4'-one

1'-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-4'-one (PubChem CID 118215055) has the molecular formula C31H25F5N6O2 and a molecular weight of 608.57 g/mol. Its IUPAC name is 1'-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-4'-one.

Molecular Properties

Compound Name1'-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-4'-one
PubChem CID118215055
Molecular FormulaC31H25F5N6O2
Molecular Weight608.57 g/mol
Exact Mass608.20
IUPAC Name1'-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-4'-one
SMILESO=C(c1cc(-c2cccnc2)n(-c2ccc(C(F)(F)F)c(F)c2)n1)N1C2CCC1CC1(C2)C(=O)NCN1c1ccc(F)cc1
InChIInChI=1S/C31H25F5N6O2/c32-19-3-5-20(6-4-19)40-17-38-29(44)30(40)14-22-7-8-23(15-30)41(22)28(43)26-13-27(18-2-1-11-37-16-18)42(39-26)21-9-10-24(25(33)12-21)31(34,35)36/h1-6,9-13,16,22-23H,7-8,14-15,17H2,(H,38,44)
InChIKeyUKKYZDPIIQYFFN-UHFFFAOYSA-N
XLogP5.33
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.57
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-4'-one?
The IUPAC name of 1'-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-4'-one (CID 118215055) is 1'-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-4'-one.
What is the SMILES notation for 1'-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-4'-one?
The canonical SMILES for 1'-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-4'-one is O=C(c1cc(-c2cccnc2)n(-c2ccc(C(F)(F)F)c(F)c2)n1)N1C2CCC1CC1(C2)C(=O)NCN1c1ccc(F)cc1.
What is the InChIKey of 1'-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-4'-one?
The InChIKey is UKKYZDPIIQYFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F5N6O2/c32-19-3-5-20(6-4-19)40-17-38-29(44)30(40)14-22-7-8-23(15-30)41(22)28(43)26-13-27(18-2-1-11-37-16-18)42(39-26)21-9-10-24(25(33)12-21)31(34,35)36/h1-6,9-13,16,22-23H,7-8,14-15,17H2,(H,38,44).
What are the key properties of 1'-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-4'-one?
1'-(4-fluorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-4'-one has a molecular weight of 608.57 g/mol, XLogP of 5.33, 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-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carbonyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-4'-one is sourced from PubChem (CID 118215055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).