2-[1-methylsulfonyl-3-[3-[7-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C24H24N8O3S — CID 142530290

About 2-[1-methylsulfonyl-3-[3-[7-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-methylsulfonyl-3-[3-[7-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 142530290) has the molecular formula C24H24N8O3S and a molecular weight of 504.58 g/mol. Its IUPAC name is 2-[1-methylsulfonyl-3-[3-[7-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-methylsulfonyl-3-[3-[7-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 142530290
• Molecular Formula: C24H24N8O3S
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.17
• IUPAC Name: 2-[1-methylsulfonyl-3-[3-[7-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: CS(=O)(=O)N1CC(CC#N)(n2ccc(-c3nc(-c4cnn([C@@H]5CCOC5)c4)cc4ncccc34)n2)C1
• InChI: InChI=1S/C24H24N8O3S/c1-36(33,34)30-15-24(16-30,6-7-25)32-9-4-20(29-32)23-19-3-2-8-26-22(19)11-21(28-23)17-12-27-31(13-17)18-5-10-35-14-18/h2-4,8-9,11-13,18H,5-6,10,14-16H2,1H3/t18-/m1/s1
• InChIKey: NUNDFESPLCFKJJ-GOSISDBHSA-N
• XLogP: 2.20
• TPSA: 131.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-methylsulfonyl-3-[3-[7-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-methylsulfonyl-3-[3-[7-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 142530290) is 2-[1-methylsulfonyl-3-[3-[7-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-methylsulfonyl-3-[3-[7-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-methylsulfonyl-3-[3-[7-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is CS(=O)(=O)N1CC(CC#N)(n2ccc(-c3nc(-c4cnn([C@@H]5CCOC5)c4)cc4ncccc34)n2)C1.

What is the InChIKey of 2-[1-methylsulfonyl-3-[3-[7-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is NUNDFESPLCFKJJ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H24N8O3S/c1-36(33,34)30-15-24(16-30,6-7-25)32-9-4-20(29-32)23-19-3-2-8-26-22(19)11-21(28-23)17-12-27-31(13-17)18-5-10-35-14-18/h2-4,8-9,11-13,18H,5-6,10,14-16H2,1H3/t18-/m1/s1.

What are the key properties of 2-[1-methylsulfonyl-3-[3-[7-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-methylsulfonyl-3-[3-[7-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 504.58 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-methylsulfonyl-3-[3-[7-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 142530290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).