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

C96H90N30O9S4 — CID 161156334

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

2-[1-(benzenesulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-benzoyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propan-2-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 161156334) has the molecular formula C96H90N30O9S4 and a molecular weight of 1936.24 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-benzoyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propan-2-ylsulfonyl-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-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-benzoyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propan-2-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 161156334
• Molecular Formula: C96H90N30O9S4
• Molecular Weight: 1936.24 g/mol
• Exact Mass: 1934.64
• IUPAC Name: 2-[1-(benzenesulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-benzoyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propan-2-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: CC(C)S(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1.CS(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1.N#CCC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(C(=O)c2ccccc2)C1.N#CCC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(S(=O)(=O)c2ccccc2)C1.[C-]#[N+]c1cnc2[nH]ccc2c1-c1ccn(C2(CC#N)CN(S(=O)(=O)CC)C2)c1
• InChI: InChI=1S/C22H18N6O.C21H18N6O2S.C19H18N6O2S.C18H20N6O2S.C16H16N6O2S/c23-9-8-22(14-27(15-22)21(29)16-4-2-1-3-5-16)28-13-17(12-26-28)18-6-10-24-20-19(18)7-11-25-20;22-9-8-21(14-26(15-21)30(28,29)17-4-2-1-3-5-17)27-13-16(12-25-27)18-6-10-23-20-19(18)7-11-24-20;1-3-28(26,27)25-12-19(13-25,6-7-20)24-9-5-14(11-24)17-15-4-8-22-18(15)23-10-16(17)21-2;1-13(2)27(25,26)23-11-18(12-23,5-6-19)24-10-14(9-22-24)15-3-7-20-17-16(15)4-8-21-17;1-25(23,24)21-10-16(11-21,4-5-17)22-9-12(8-20-22)13-2-6-18-15-14(13)3-7-19-15/h1-7,10-13H,8,14-15H2,(H,24,25);1-7,10-13H,8,14-15H2,(H,23,24);4-5,8-11H,3,6,12-13H2,1H3,(H,22,23);3-4,7-10,13H,5,11-12H2,1-2H3,(H,20,21);2-3,6-9H,4,10-11H2,1H3,(H,18,19)
• InChIKey: UPIOEYHTSMWPSK-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 512.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1936.24
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

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-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-benzoyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propan-2-ylsulfonyl-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-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-benzoyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propan-2-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 161156334) is 2-[1-(benzenesulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-benzoyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propan-2-ylsulfonyl-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-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-benzoyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propan-2-ylsulfonyl-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-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-benzoyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propan-2-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is CC(C)S(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1.CS(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1.N#CCC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(C(=O)c2ccccc2)C1.N#CCC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(S(=O)(=O)c2ccccc2)C1.[C-]#[N+]c1cnc2[nH]ccc2c1-c1ccn(C2(CC#N)CN(S(=O)(=O)CC)C2)c1.

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

The InChIKey is UPIOEYHTSMWPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O.C21H18N6O2S.C19H18N6O2S.C18H20N6O2S.C16H16N6O2S/c23-9-8-22(14-27(15-22)21(29)16-4-2-1-3-5-16)28-13-17(12-26-28)18-6-10-24-20-19(18)7-11-25-20;22-9-8-21(14-26(15-21)30(28,29)17-4-2-1-3-5-17)27-13-16(12-25-27)18-6-10-23-20-19(18)7-11-24-20;1-3-28(26,27)25-12-19(13-25,6-7-20)24-9-5-14(11-24)17-15-4-8-22-18(15)23-10-16(17)21-2;1-13(2)27(25,26)23-11-18(12-23,5-6-19)24-10-14(9-22-24)15-3-7-20-17-16(15)4-8-21-17;1-25(23,24)21-10-16(11-21,4-5-17)22-9-12(8-20-22)13-2-6-18-15-14(13)3-7-19-15/h1-7,10-13H,8,14-15H2,(H,24,25);1-7,10-13H,8,14-15H2,(H,23,24);4-5,8-11H,3,6,12-13H2,1H3,(H,22,23);3-4,7-10,13H,5,11-12H2,1-2H3,(H,20,21);2-3,6-9H,4,10-11H2,1H3,(H,18,19).

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

2-[1-(benzenesulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-benzoyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propan-2-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 1936.24 g/mol, XLogP of 12.19, 23 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(benzenesulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-benzoyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propan-2-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 161156334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).