(2,4-difluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

C24H23F2N3O2 — CID 168971741

IUPAC(2,4-difluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCc1cc(C2CC3(C2)CN(C(=O)c2cc(O)c(F)cc2F)C3)n(-c2ccccc2C)n1
InChIInChI=1S/C24H23F2N3O2/c1-14-5-3-4-6-20(14)29-21(7-15(2)27-29)16-10-24(11-16)12-28(13-24)23(31)17-8-22(30)19(26)9-18(17)25/h3-9,16,30H,10-13H2,1-2H3
InChIKeyBGTFQXUSMZQXAP-UHFFFAOYSA-N
MW423.46 g/mol
LogP4.49
Rot. Bonds3

About (2,4-difluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

(2,4-difluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 168971741) has the molecular formula C24H23F2N3O2 and a molecular weight of 423.46 g/mol. Its IUPAC name is (2,4-difluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name(2,4-difluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID168971741
Molecular FormulaC24H23F2N3O2
Molecular Weight423.46 g/mol
Exact Mass423.18
IUPAC Name(2,4-difluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCc1cc(C2CC3(C2)CN(C(=O)c2cc(O)c(F)cc2F)C3)n(-c2ccccc2C)n1
InChIInChI=1S/C24H23F2N3O2/c1-14-5-3-4-6-20(14)29-21(7-15(2)27-29)16-10-24(11-16)12-28(13-24)23(31)17-8-22(30)19(26)9-18(17)25/h3-9,16,30H,10-13H2,1-2H3
InChIKeyBGTFQXUSMZQXAP-UHFFFAOYSA-N
XLogP4.49
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 54.49
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-[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-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 (2,4-difluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of (2,4-difluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 168971741) is (2,4-difluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for (2,4-difluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for (2,4-difluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is Cc1cc(C2CC3(C2)CN(C(=O)c2cc(O)c(F)cc2F)C3)n(-c2ccccc2C)n1.
What is the InChIKey of (2,4-difluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is BGTFQXUSMZQXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O2/c1-14-5-3-4-6-20(14)29-21(7-15(2)27-29)16-10-24(11-16)12-28(13-24)23(31)17-8-22(30)19(26)9-18(17)25/h3-9,16,30H,10-13H2,1-2H3.
What are the key properties of (2,4-difluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
(2,4-difluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 423.46 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 168971741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).