2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile;bis(2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile)

C96H93N35O9S4 — CID 159182610

About 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile;bis(2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile)

2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile;bis(2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile) (PubChem CID 159182610) has the molecular formula C96H93N35O9S4 and a molecular weight of 2009.30 g/mol. Its IUPAC name is 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile;bis(2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile).

Molecular Properties

• Compound Name: 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile;bis(2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile)
• PubChem CID: 159182610
• Molecular Formula: C96H93N35O9S4
• Molecular Weight: 2009.30 g/mol
• Exact Mass: 2007.68
• IUPAC Name: 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile;bis(2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile)
• SMILES: [C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(C(C)C#N)CN(S(=O)(=O)CC)C2)c1.[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(C(=O)C3CC3)C2)c1.[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(=O)(=O)C(C)C)C2)c1.[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(=O)(=O)CCC)C2)c1.[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(=O)(=O)CCC)C2)c1
• InChI: InChI=1S/C20H17N7O.4C19H19N7O2S/c1-22-16-9-24-18-15(4-7-23-18)17(16)14-8-25-27(10-14)20(5-6-21)11-26(12-20)19(28)13-2-3-13;1-13(2)29(27,28)25-11-19(12-25,5-6-20)26-10-14(8-24-26)17-15-4-7-22-18(15)23-9-16(17)21-3;1-4-29(27,28)25-11-19(12-25,13(2)7-20)26-10-14(8-24-26)17-15-5-6-22-18(15)23-9-16(17)21-3;2*1-3-8-29(27,28)25-12-19(13-25,5-6-20)26-11-14(9-24-26)17-15-4-7-22-18(15)23-10-16(17)21-2/h4,7-10,13H,2-3,5,11-12H2,(H,23,24);4,7-10,13H,5,11-12H2,1-2H3,(H,22,23);5-6,8-10,13H,4,11-12H2,1-2H3,(H,22,23);2*4,7,9-11H,3,5,8,12-13H2,1H3,(H,22,23)
• InChIKey: KNCAMZHXRCCDTK-UHFFFAOYSA-N
• XLogP: 13.26
• TPSA: 543.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2009.30
LogP ≤ 5	13.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile;bis(2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile)?

The IUPAC name of 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile;bis(2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile) (CID 159182610) is 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile;bis(2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile).

What is the SMILES notation for 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile;bis(2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile)?

The canonical SMILES for 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile;bis(2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile) is [C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(C(C)C#N)CN(S(=O)(=O)CC)C2)c1.[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(C(=O)C3CC3)C2)c1.[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(=O)(=O)C(C)C)C2)c1.[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(=O)(=O)CCC)C2)c1.[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(=O)(=O)CCC)C2)c1.

What is the InChIKey of 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile;bis(2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile)?

The InChIKey is KNCAMZHXRCCDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O.4C19H19N7O2S/c1-22-16-9-24-18-15(4-7-23-18)17(16)14-8-25-27(10-14)20(5-6-21)11-26(12-20)19(28)13-2-3-13;1-13(2)29(27,28)25-11-19(12-25,5-6-20)26-10-14(8-24-26)17-15-4-7-22-18(15)23-9-16(17)21-3;1-4-29(27,28)25-11-19(12-25,13(2)7-20)26-10-14(8-24-26)17-15-5-6-22-18(15)23-9-16(17)21-3;2*1-3-8-29(27,28)25-12-19(13-25,5-6-20)26-11-14(9-24-26)17-15-4-7-22-18(15)23-10-16(17)21-2/h4,7-10,13H,2-3,5,11-12H2,(H,23,24);4,7-10,13H,5,11-12H2,1-2H3,(H,22,23);5-6,8-10,13H,4,11-12H2,1-2H3,(H,22,23);2*4,7,9-11H,3,5,8,12-13H2,1H3,(H,22,23).

What are the key properties of 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile;bis(2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile)?

2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile;bis(2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile) has a molecular weight of 2009.30 g/mol, XLogP of 13.26, 26 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile;bis(2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile) is sourced from PubChem (CID 159182610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).