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

C23H19F4N3O2 — CID 168971708

IUPAC(2-fluoro-5-hydroxyphenyl)-[6-[5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(c1cc(O)ccc1F)N1CC2(CC(n3nccc3-c3ccccc3C(F)(F)F)C2)C1
InChIInChI=1S/C23H19F4N3O2/c24-19-6-5-15(31)9-17(19)21(32)29-12-22(13-29)10-14(11-22)30-20(7-8-28-30)16-3-1-2-4-18(16)23(25,26)27/h1-9,14,31H,10-13H2
InChIKeyAZPWXXMCANYITH-UHFFFAOYSA-N
MW445.42 g/mol
LogP4.89
Rot. Bonds3

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

(2-fluoro-5-hydroxyphenyl)-[6-[5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 168971708) has the molecular formula C23H19F4N3O2 and a molecular weight of 445.42 g/mol. Its IUPAC name is (2-fluoro-5-hydroxyphenyl)-[6-[5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-5-hydroxyphenyl)-[6-[5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID168971708
Molecular FormulaC23H19F4N3O2
Molecular Weight445.42 g/mol
Exact Mass445.14
IUPAC Name(2-fluoro-5-hydroxyphenyl)-[6-[5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(c1cc(O)ccc1F)N1CC2(CC(n3nccc3-c3ccccc3C(F)(F)F)C2)C1
InChIInChI=1S/C23H19F4N3O2/c24-19-6-5-15(31)9-17(19)21(32)29-12-22(13-29)10-14(11-22)30-20(7-8-28-30)16-3-1-2-4-18(16)23(25,26)27/h1-9,14,31H,10-13H2
InChIKeyAZPWXXMCANYITH-UHFFFAOYSA-N
XLogP4.89
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 54.89
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-[4-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 168971705
(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-[5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of (2-fluoro-5-hydroxyphenyl)-[6-[5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 168971708) is (2-fluoro-5-hydroxyphenyl)-[6-[5-[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-[5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for (2-fluoro-5-hydroxyphenyl)-[6-[5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(c1cc(O)ccc1F)N1CC2(CC(n3nccc3-c3ccccc3C(F)(F)F)C2)C1.
What is the InChIKey of (2-fluoro-5-hydroxyphenyl)-[6-[5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is AZPWXXMCANYITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N3O2/c24-19-6-5-15(31)9-17(19)21(32)29-12-22(13-29)10-14(11-22)30-20(7-8-28-30)16-3-1-2-4-18(16)23(25,26)27/h1-9,14,31H,10-13H2.
What are the key properties of (2-fluoro-5-hydroxyphenyl)-[6-[5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
(2-fluoro-5-hydroxyphenyl)-[6-[5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 445.42 g/mol, XLogP of 4.89, 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-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 168971708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).