1-[7-(4-chloro-2-fluoro-5-methoxyphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone

C24H21Cl2F4N5O2 — CID 143061745

About 1-[7-(4-chloro-2-fluoro-5-methoxyphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[7-(4-chloro-2-fluoro-5-methoxyphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 143061745) has the molecular formula C24H21Cl2F4N5O2 and a molecular weight of 558.36 g/mol. Its IUPAC name is 1-[7-(4-chloro-2-fluoro-5-methoxyphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[7-(4-chloro-2-fluoro-5-methoxyphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
• PubChem CID: 143061745
• Molecular Formula: C24H21Cl2F4N5O2
• Molecular Weight: 558.36 g/mol
• Exact Mass: 557.10
• IUPAC Name: 1-[7-(4-chloro-2-fluoro-5-methoxyphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
• SMILES: COc1cc(N2CCN(C(=O)Cn3nc(-c4ccccn4)c(Cl)c3C(F)(F)F)C3(CC3)C2)c(F)cc1Cl
• InChI: InChI=1S/C24H21Cl2F4N5O2/c1-37-18-11-17(15(27)10-14(18)25)33-8-9-34(23(13-33)5-6-23)19(36)12-35-22(24(28,29)30)20(26)21(32-35)16-4-2-3-7-31-16/h2-4,7,10-11H,5-6,8-9,12-13H2,1H3
• InChIKey: GVKYIPKVYYEJSO-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.36
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-chloro-2-fluoro-5-methoxyphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone?

The IUPAC name of 1-[7-(4-chloro-2-fluoro-5-methoxyphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 143061745) is 1-[7-(4-chloro-2-fluoro-5-methoxyphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone.

What is the SMILES notation for 1-[7-(4-chloro-2-fluoro-5-methoxyphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone?

The canonical SMILES for 1-[7-(4-chloro-2-fluoro-5-methoxyphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(-c4ccccn4)c(Cl)c3C(F)(F)F)C3(CC3)C2)c(F)cc1Cl.

What is the InChIKey of 1-[7-(4-chloro-2-fluoro-5-methoxyphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone?

The InChIKey is GVKYIPKVYYEJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2F4N5O2/c1-37-18-11-17(15(27)10-14(18)25)33-8-9-34(23(13-33)5-6-23)19(36)12-35-22(24(28,29)30)20(26)21(32-35)16-4-2-3-7-31-16/h2-4,7,10-11H,5-6,8-9,12-13H2,1H3.

What are the key properties of 1-[7-(4-chloro-2-fluoro-5-methoxyphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone?

1-[7-(4-chloro-2-fluoro-5-methoxyphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 558.36 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(4-chloro-2-fluoro-5-methoxyphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 143061745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).