(2-ethoxy-4-fluorophenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

C26H28FN3O2 — CID 168971710

IUPAC(2-ethoxy-4-fluorophenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCCOc1cc(F)ccc1C(=O)N1CC2(CC(c3cc(C)nn3-c3ccccc3C)C2)C1
InChIInChI=1S/C26H28FN3O2/c1-4-32-24-12-20(27)9-10-21(24)25(31)29-15-26(16-29)13-19(14-26)23-11-18(3)28-30(23)22-8-6-5-7-17(22)2/h5-12,19H,4,13-16H2,1-3H3
InChIKeyLRNWOUMDXUUTPO-UHFFFAOYSA-N
MW433.53 g/mol
LogP5.05
Rot. Bonds5

About (2-ethoxy-4-fluorophenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

(2-ethoxy-4-fluorophenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 168971710) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is (2-ethoxy-4-fluorophenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name(2-ethoxy-4-fluorophenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID168971710
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC Name(2-ethoxy-4-fluorophenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCCOc1cc(F)ccc1C(=O)N1CC2(CC(c3cc(C)nn3-c3ccccc3C)C2)C1
InChIInChI=1S/C26H28FN3O2/c1-4-32-24-12-20(27)9-10-21(24)25(31)29-15-26(16-29)13-19(14-26)23-11-18(3)28-30(23)22-8-6-5-7-17(22)2/h5-12,19H,4,13-16H2,1-3H3
InChIKeyLRNWOUMDXUUTPO-UHFFFAOYSA-N
XLogP5.05
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-4-fluorophenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of (2-ethoxy-4-fluorophenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 168971710) is (2-ethoxy-4-fluorophenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for (2-ethoxy-4-fluorophenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for (2-ethoxy-4-fluorophenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is CCOc1cc(F)ccc1C(=O)N1CC2(CC(c3cc(C)nn3-c3ccccc3C)C2)C1.
What is the InChIKey of (2-ethoxy-4-fluorophenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is LRNWOUMDXUUTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2/c1-4-32-24-12-20(27)9-10-21(24)25(31)29-15-26(16-29)13-19(14-26)23-11-18(3)28-30(23)22-8-6-5-7-17(22)2/h5-12,19H,4,13-16H2,1-3H3.
What are the key properties of (2-ethoxy-4-fluorophenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
(2-ethoxy-4-fluorophenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 433.53 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-4-fluorophenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 168971710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).