2-[1-(benzenesulfonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C77H76N24O8S4 — CID 157228069

About 2-[1-(benzenesulfonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-(benzenesulfonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 157228069) has the molecular formula C77H76N24O8S4 and a molecular weight of 1593.88 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-(benzenesulfonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 157228069
• Molecular Formula: C77H76N24O8S4
• Molecular Weight: 1593.88 g/mol
• Exact Mass: 1592.52
• IUPAC Name: 2-[1-(benzenesulfonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: CC(C)CS(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2ccc(-c3ccnc4[nH]ccc34)c2)C1.N#CCC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(S(=O)(=O)C2CC2)C1.[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(=O)(=O)c3ccccc3)C2)c1
• InChI: InChI=1S/C22H17N7O2S.C19H22N6O2S.C18H18N6O2S.C18H19N5O2S/c1-24-19-12-26-21-18(7-10-25-21)20(19)16-11-27-29(13-16)22(8-9-23)14-28(15-22)32(30,31)17-5-3-2-4-6-17;1-14(2)11-28(26,27)24-12-19(13-24,5-6-20)25-10-15(9-23-25)16-3-7-21-18-17(16)4-8-22-18;19-6-5-18(11-23(12-18)27(25,26)14-1-2-14)24-10-13(9-22-24)15-3-7-20-17-16(15)4-8-21-17;1-2-26(24,25)23-12-18(13-23,6-7-19)22-10-5-14(11-22)15-3-8-20-17-16(15)4-9-21-17/h2-7,10-13H,8,14-15H2,(H,25,26);3-4,7-10,14H,5,11-13H2,1-2H3,(H,21,22);3-4,7-10,14H,1-2,5,11-12H2,(H,20,21);3-5,8-11H,2,6,12-13H2,1H3,(H,20,21)
• InChIKey: ATTXMAVFMMHWJS-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 422.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1593.88
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-(benzenesulfonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 157228069) is 2-[1-(benzenesulfonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-(benzenesulfonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-(benzenesulfonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is CC(C)CS(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2ccc(-c3ccnc4[nH]ccc34)c2)C1.N#CCC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(S(=O)(=O)C2CC2)C1.[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(=O)(=O)c3ccccc3)C2)c1.

What is the InChIKey of 2-[1-(benzenesulfonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is ATTXMAVFMMHWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O2S.C19H22N6O2S.C18H18N6O2S.C18H19N5O2S/c1-24-19-12-26-21-18(7-10-25-21)20(19)16-11-27-29(13-16)22(8-9-23)14-28(15-22)32(30,31)17-5-3-2-4-6-17;1-14(2)11-28(26,27)24-12-19(13-24,5-6-20)25-10-15(9-23-25)16-3-7-21-18-17(16)4-8-22-18;19-6-5-18(11-23(12-18)27(25,26)14-1-2-14)24-10-13(9-22-24)15-3-7-20-17-16(15)4-8-21-17;1-2-26(24,25)23-12-18(13-23,6-7-19)22-10-5-14(11-22)15-3-8-20-17-16(15)4-9-21-17/h2-7,10-13H,8,14-15H2,(H,25,26);3-4,7-10,14H,5,11-13H2,1-2H3,(H,21,22);3-4,7-10,14H,1-2,5,11-12H2,(H,20,21);3-5,8-11H,2,6,12-13H2,1H3,(H,20,21).

What are the key properties of 2-[1-(benzenesulfonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-(benzenesulfonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 1593.88 g/mol, XLogP of 9.78, 21 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(benzenesulfonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 157228069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).