(2-fluoro-5-hydroxyphenyl)-[6-[4-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

C24H21F4N3O2 — CID 168971705

IUPAC(2-fluoro-5-hydroxyphenyl)-[6-[4-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCc1cn(C2CC3(C2)CN(C(=O)c2cc(O)ccc2F)C3)nc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C24H21F4N3O2/c1-14-11-31(29-21(14)17-4-2-3-5-19(17)24(26,27)28)15-9-23(10-15)12-30(13-23)22(33)18-8-16(32)6-7-20(18)25/h2-8,11,15,32H,9-10,12-13H2,1H3
InChIKeyQSULEPLABPTRRZ-UHFFFAOYSA-N
MW459.44 g/mol
LogP5.20
Rot. Bonds3

About (2-fluoro-5-hydroxyphenyl)-[6-[4-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

(2-fluoro-5-hydroxyphenyl)-[6-[4-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 168971705) has the molecular formula C24H21F4N3O2 and a molecular weight of 459.44 g/mol. Its IUPAC name is (2-fluoro-5-hydroxyphenyl)-[6-[4-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-5-hydroxyphenyl)-[6-[4-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID168971705
Molecular FormulaC24H21F4N3O2
Molecular Weight459.44 g/mol
Exact Mass459.16
IUPAC Name(2-fluoro-5-hydroxyphenyl)-[6-[4-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCc1cn(C2CC3(C2)CN(C(=O)c2cc(O)ccc2F)C3)nc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C24H21F4N3O2/c1-14-11-31(29-21(14)17-4-2-3-5-19(17)24(26,27)28)15-9-23(10-15)12-30(13-23)22(33)18-8-16(32)6-7-20(18)25/h2-8,11,15,32H,9-10,12-13H2,1H3
InChIKeyQSULEPLABPTRRZ-UHFFFAOYSA-N
XLogP5.20
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.44
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Fluoro-5-hydroxyphenyl)-[6-[3-(2-fluorophenyl)-4-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 168971689
(2-Fluoro-5-hydroxyphenyl)-[6-[5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 168971708
(2-Fluoro-5-hydroxyphenyl)-[6-[3-(2-fluorophenyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 168971719
(2-Fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 168971737
(2-Fluoro-5-hydroxyphenyl)-[6-[5-(2-fluorophenyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 168971738
(2,4-Difluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 168971741
(2-Fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 168971744
[6-[5-(2,5-Difluorophenyl)-4-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-(2-fluoro-5-hydroxyphenyl)methanone
CID 168971751
[6-[5-(2-Chloro-5-fluorophenyl)-4-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-(2-fluoro-5-hydroxyphenyl)methanone
CID 168971753
[6-[3-(2-Chloro-5-fluorophenyl)-4-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-(2-fluoro-5-hydroxyphenyl)methanone
CID 168971755
(2-Fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]hept-6-en-2-yl]methanone
CID 168971768
(4-Fluoro-3-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 168971803

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-hydroxyphenyl)-[6-[4-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of (2-fluoro-5-hydroxyphenyl)-[6-[4-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 168971705) is (2-fluoro-5-hydroxyphenyl)-[6-[4-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for (2-fluoro-5-hydroxyphenyl)-[6-[4-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for (2-fluoro-5-hydroxyphenyl)-[6-[4-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is Cc1cn(C2CC3(C2)CN(C(=O)c2cc(O)ccc2F)C3)nc1-c1ccccc1C(F)(F)F.
What is the InChIKey of (2-fluoro-5-hydroxyphenyl)-[6-[4-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is QSULEPLABPTRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N3O2/c1-14-11-31(29-21(14)17-4-2-3-5-19(17)24(26,27)28)15-9-23(10-15)12-30(13-23)22(33)18-8-16(32)6-7-20(18)25/h2-8,11,15,32H,9-10,12-13H2,1H3.
What are the key properties of (2-fluoro-5-hydroxyphenyl)-[6-[4-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
(2-fluoro-5-hydroxyphenyl)-[6-[4-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 459.44 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-hydroxyphenyl)-[6-[4-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 168971705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).