2-[6-ethylsulfonyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-6-azaspiro[3.4]octan-2-yl]acetonitrile

C20H23N7O2S — CID 154631839

About 2-[6-ethylsulfonyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-6-azaspiro[3.4]octan-2-yl]acetonitrile

2-[6-ethylsulfonyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-6-azaspiro[3.4]octan-2-yl]acetonitrile (PubChem CID 154631839) has the molecular formula C20H23N7O2S and a molecular weight of 425.52 g/mol. Its IUPAC name is 2-[6-ethylsulfonyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-6-azaspiro[3.4]octan-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[6-ethylsulfonyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-6-azaspiro[3.4]octan-2-yl]acetonitrile
• PubChem CID: 154631839
• Molecular Formula: C20H23N7O2S
• Molecular Weight: 425.52 g/mol
• Exact Mass: 425.16
• IUPAC Name: 2-[6-ethylsulfonyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-6-azaspiro[3.4]octan-2-yl]acetonitrile
• SMILES: CCS(=O)(=O)N1CCC2(C1)CC(CC#N)(n1cc(-c3ncnc4[nH]ccc34)cn1)C2
• InChI: InChI=1S/C20H23N7O2S/c1-2-30(28,29)26-8-5-19(13-26)11-20(12-19,4-6-21)27-10-15(9-25-27)17-16-3-7-22-18(16)24-14-23-17/h3,7,9-10,14H,2,4-5,8,11-13H2,1H3,(H,22,23,24)
• InChIKey: HAYDFNYBGQSZPZ-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 120.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.52
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-ethylsulfonyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-6-azaspiro[3.4]octan-2-yl]acetonitrile?

The IUPAC name of 2-[6-ethylsulfonyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-6-azaspiro[3.4]octan-2-yl]acetonitrile (CID 154631839) is 2-[6-ethylsulfonyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-6-azaspiro[3.4]octan-2-yl]acetonitrile.

What is the SMILES notation for 2-[6-ethylsulfonyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-6-azaspiro[3.4]octan-2-yl]acetonitrile?

The canonical SMILES for 2-[6-ethylsulfonyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-6-azaspiro[3.4]octan-2-yl]acetonitrile is CCS(=O)(=O)N1CCC2(C1)CC(CC#N)(n1cc(-c3ncnc4[nH]ccc34)cn1)C2.

What is the InChIKey of 2-[6-ethylsulfonyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-6-azaspiro[3.4]octan-2-yl]acetonitrile?

The InChIKey is HAYDFNYBGQSZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2S/c1-2-30(28,29)26-8-5-19(13-26)11-20(12-19,4-6-21)27-10-15(9-25-27)17-16-3-7-22-18(16)24-14-23-17/h3,7,9-10,14H,2,4-5,8,11-13H2,1H3,(H,22,23,24).

What are the key properties of 2-[6-ethylsulfonyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-6-azaspiro[3.4]octan-2-yl]acetonitrile?

2-[6-ethylsulfonyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-6-azaspiro[3.4]octan-2-yl]acetonitrile has a molecular weight of 425.52 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-ethylsulfonyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-6-azaspiro[3.4]octan-2-yl]acetonitrile is sourced from PubChem (CID 154631839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).