1-[2-(6-azaspiro[2.5]octan-6-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]-2-(1H-pyrazol-5-ylsulfonyl)ethanone

C27H31FN4O4S — CID 158774734

About 1-[2-(6-azaspiro[2.5]octan-6-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]-2-(1H-pyrazol-5-ylsulfonyl)ethanone

1-[2-(6-azaspiro[2.5]octan-6-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]-2-(1H-pyrazol-5-ylsulfonyl)ethanone (PubChem CID 158774734) has the molecular formula C27H31FN4O4S and a molecular weight of 526.63 g/mol. Its IUPAC name is 1-[2-(6-azaspiro[2.5]octan-6-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]-2-(1H-pyrazol-5-ylsulfonyl)ethanone.

Molecular Properties

• Compound Name: 1-[2-(6-azaspiro[2.5]octan-6-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]-2-(1H-pyrazol-5-ylsulfonyl)ethanone
• PubChem CID: 158774734
• Molecular Formula: C27H31FN4O4S
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.21
• IUPAC Name: 1-[2-(6-azaspiro[2.5]octan-6-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]-2-(1H-pyrazol-5-ylsulfonyl)ethanone
• SMILES: CC(C)COc1cc(F)cc(-c2ccc(C(=O)CS(=O)(=O)c3ccn[nH]3)c(N3CCC4(CC3)CC4)n2)c1
• InChI: InChI=1S/C27H31FN4O4S/c1-18(2)16-36-21-14-19(13-20(28)15-21)23-4-3-22(24(33)17-37(34,35)25-5-10-29-31-25)26(30-23)32-11-8-27(6-7-27)9-12-32/h3-5,10,13-15,18H,6-9,11-12,16-17H2,1-2H3,(H,29,31)
• InChIKey: XHXBJDJVSKHSAT-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-azaspiro[2.5]octan-6-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]-2-(1H-pyrazol-5-ylsulfonyl)ethanone?

The IUPAC name of 1-[2-(6-azaspiro[2.5]octan-6-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]-2-(1H-pyrazol-5-ylsulfonyl)ethanone (CID 158774734) is 1-[2-(6-azaspiro[2.5]octan-6-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]-2-(1H-pyrazol-5-ylsulfonyl)ethanone.

What is the SMILES notation for 1-[2-(6-azaspiro[2.5]octan-6-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]-2-(1H-pyrazol-5-ylsulfonyl)ethanone?

The canonical SMILES for 1-[2-(6-azaspiro[2.5]octan-6-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]-2-(1H-pyrazol-5-ylsulfonyl)ethanone is CC(C)COc1cc(F)cc(-c2ccc(C(=O)CS(=O)(=O)c3ccn[nH]3)c(N3CCC4(CC3)CC4)n2)c1.

What is the InChIKey of 1-[2-(6-azaspiro[2.5]octan-6-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]-2-(1H-pyrazol-5-ylsulfonyl)ethanone?

The InChIKey is XHXBJDJVSKHSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4S/c1-18(2)16-36-21-14-19(13-20(28)15-21)23-4-3-22(24(33)17-37(34,35)25-5-10-29-31-25)26(30-23)32-11-8-27(6-7-27)9-12-32/h3-5,10,13-15,18H,6-9,11-12,16-17H2,1-2H3,(H,29,31).

What are the key properties of 1-[2-(6-azaspiro[2.5]octan-6-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]-2-(1H-pyrazol-5-ylsulfonyl)ethanone?

1-[2-(6-azaspiro[2.5]octan-6-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]-2-(1H-pyrazol-5-ylsulfonyl)ethanone has a molecular weight of 526.63 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6-azaspiro[2.5]octan-6-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-3-pyridinyl]-2-(1H-pyrazol-5-ylsulfonyl)ethanone is sourced from PubChem (CID 158774734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).