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

C24H21F4N3O2 — CID 168971737

IUPAC(2-fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCc1cc(C2CC3(C2)CN(C(=O)c2cc(O)ccc2F)C3)n(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C24H21F4N3O2/c1-14-8-21(31(29-14)20-5-3-2-4-18(20)24(26,27)28)15-10-23(11-15)12-30(13-23)22(33)17-9-16(32)6-7-19(17)25/h2-9,15,32H,10-13H2,1H3
InChIKeyKZZRINOQYVTSKR-UHFFFAOYSA-N
MW459.44 g/mol
LogP5.06
Rot. Bonds3

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

(2-fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 168971737) has the molecular formula C24H21F4N3O2 and a molecular weight of 459.44 g/mol. Its IUPAC name is (2-fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID168971737
Molecular FormulaC24H21F4N3O2
Molecular Weight459.44 g/mol
Exact Mass459.16
IUPAC Name(2-fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCc1cc(C2CC3(C2)CN(C(=O)c2cc(O)ccc2F)C3)n(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C24H21F4N3O2/c1-14-8-21(31(29-14)20-5-3-2-4-18(20)24(26,27)28)15-10-23(11-15)12-30(13-23)22(33)17-9-16(32)6-7-19(17)25/h2-9,15,32H,10-13H2,1H3
InChIKeyKZZRINOQYVTSKR-UHFFFAOYSA-N
XLogP5.06
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 ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-fluoro-6-methylphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 168971957
(3-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 168971907
[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 10252224
3-(2,6-dimethylmorpholine-4-carbonyl)-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 24539861
(2,4-difluoro-5-phenylmethoxyphenyl)-[4-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]piperidin-1-yl]methanone
CID 168971880
[3-methyl-6-phenyl-1-[2-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 2475261
N-[2-[(2-fluorobenzoyl)amino]ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 55974052
2-(methylamino)-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]acetamide;hydrochloride
CID 119680082
6-methyl-2-[7-[2-(trifluoromethyl)phenyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrimidine-4-carboxylic acid
CID 162654060
(3-hydroxy-3-methylcyclobutyl)-[6-[[2-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 164709989
3-[[4-fluoro-3-[3-oxo-4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 87477455
N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
CID 119680080

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of (2-fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 168971737) is (2-fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for (2-fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for (2-fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is Cc1cc(C2CC3(C2)CN(C(=O)c2cc(O)ccc2F)C3)n(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of (2-fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is KZZRINOQYVTSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N3O2/c1-14-8-21(31(29-14)20-5-3-2-4-18(20)24(26,27)28)15-10-23(11-15)12-30(13-23)22(33)17-9-16(32)6-7-19(17)25/h2-9,15,32H,10-13H2,1H3.
What are the key properties of (2-fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
(2-fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 459.44 g/mol, XLogP of 5.06, 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-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 168971737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).