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;4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C92H90FN31O10S5 — CID 161274720

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;4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propylsulfonyl-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;4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 161274720) has the molecular formula C92H90FN31O10S5 and a molecular weight of 1969.27 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;4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propylsulfonyl-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;4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 161274720
• Molecular Formula: C92H90FN31O10S5
• Molecular Weight: 1969.27 g/mol
• Exact Mass: 1967.61
• 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;4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: CCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1.CCS(=O)(=O)N1CC(CF)(n2cc(-c3c(C#N)cnc4[nH]ccc34)cn2)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.C18H18N6O2S.C18H20N6O2S.C17H17FN6O2S.C17H18N6O2S/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;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;1-2-9-27(25,26)23-12-18(13-23,5-6-19)24-11-14(10-22-24)15-3-7-20-17-16(15)4-8-21-17;1-2-27(25,26)23-10-17(9-18,11-23)24-8-13(7-22-24)15-12(5-19)6-21-16-14(15)3-4-20-16;1-2-26(24,25)22-11-17(12-22,5-6-18)23-10-13(9-21-23)14-3-7-19-16-15(14)4-8-20-16/h2-7,10-13H,8,14-15H2,(H,25,26);3-4,7-10,14H,1-2,5,11-12H2,(H,20,21);3-4,7-8,10-11H,2,5,9,12-13H2,1H3,(H,20,21);3-4,6-8H,2,9-11H2,1H3,(H,20,21);3-4,7-10H,2,5,11-12H2,1H3,(H,19,20)
• InChIKey: VEHAIHZKWJPNLK-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 542.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1969.27
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

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;4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propylsulfonyl-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;4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 161274720) 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;4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propylsulfonyl-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;4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propylsulfonyl-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;4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is CCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1.CCS(=O)(=O)N1CC(CF)(n2cc(-c3c(C#N)cnc4[nH]ccc34)cn2)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;4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is VEHAIHZKWJPNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O2S.C18H18N6O2S.C18H20N6O2S.C17H17FN6O2S.C17H18N6O2S/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;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;1-2-9-27(25,26)23-12-18(13-23,5-6-19)24-11-14(10-22-24)15-3-7-20-17-16(15)4-8-21-17;1-2-27(25,26)23-10-17(9-18,11-23)24-8-13(7-22-24)15-12(5-19)6-21-16-14(15)3-4-20-16;1-2-26(24,25)22-11-17(12-22,5-6-18)23-10-13(9-21-23)14-3-7-19-16-15(14)4-8-20-16/h2-7,10-13H,8,14-15H2,(H,25,26);3-4,7-10,14H,1-2,5,11-12H2,(H,20,21);3-4,7-8,10-11H,2,5,9,12-13H2,1H3,(H,20,21);3-4,6-8H,2,9-11H2,1H3,(H,20,21);3-4,7-10H,2,5,11-12H2,1H3,(H,19,20).

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;4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propylsulfonyl-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;4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 1969.27 g/mol, XLogP of 10.55, 26 rotatable bonds, 5 hydrogen bond donors, and 30 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;4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 161274720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).