2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(7H-purin-6-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)azetidin-3-yl]acetonitrile

C88H87N35O9S5 — CID 158041032

About 2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(7H-purin-6-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)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]acetonitrile;2-[1-ethylsulfonyl-3-[4-(7H-purin-6-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)azetidin-3-yl]acetonitrile (PubChem CID 158041032) has the molecular formula C88H87N35O9S5 and a molecular weight of 1939.23 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(7H-purin-6-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(7H-purin-6-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)azetidin-3-yl]acetonitrile
• PubChem CID: 158041032
• Molecular Formula: C88H87N35O9S5
• Molecular Weight: 1939.23 g/mol
• Exact Mass: 1937.60
• IUPAC Name: 2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(7H-purin-6-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)azetidin-3-yl]acetonitrile
• SMILES: CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4nc[nH]c34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2ccc(-c3ccnc4[nH]ccc34)n2)C1.[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(=C)(C)=O)C2)c1.[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(=O)(=O)C3(C)CC3)C2)c1.[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(=O)(=O)CC)C2)c1
• InChI: InChI=1S/C20H19N7O2S.C18H17N7O2S.C18H17N7OS.C17H18N6O2S.C15H16N8O2S/c1-19(4-5-19)30(28,29)26-12-20(13-26,6-7-21)27-11-14(9-25-27)17-15-3-8-23-18(15)24-10-16(17)22-2;1-3-28(26,27)24-11-18(12-24,5-6-19)25-10-13(8-23-25)16-14-4-7-21-17(14)22-9-15(16)20-2;1-20-15-9-22-17-14(4-7-21-17)16(15)13-8-23-25(10-13)18(5-6-19)11-24(12-18)27(2,3)26;1-2-26(24,25)22-11-17(12-22,6-7-18)23-10-5-15(21-23)13-3-8-19-16-14(13)4-9-20-16;1-2-26(24,25)22-7-15(8-22,3-4-16)23-6-11(5-21-23)12-13-14(19-9-17-12)20-10-18-13/h3,8-11H,4-6,12-13H2,1H3,(H,23,24);4,7-10H,3,5,11-12H2,1H3,(H,21,22);4,7-10H,2,5,11-12H2,3H3,(H,21,22);3-5,8-10H,2,6,11-12H2,1H3,(H,19,20);5-6,9-10H,2-3,7-8H2,1H3,(H,17,18,19,20)
• InChIKey: FIIVUFKUFJDCNQ-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 560.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1939.23
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(7H-purin-6-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(7H-purin-6-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)azetidin-3-yl]acetonitrile (CID 158041032) is 2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(7H-purin-6-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(7H-purin-6-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(7H-purin-6-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)azetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4nc[nH]c34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2ccc(-c3ccnc4[nH]ccc34)n2)C1.[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(=C)(C)=O)C2)c1.[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(=O)(=O)C3(C)CC3)C2)c1.[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(=O)(=O)CC)C2)c1.

What is the InChIKey of 2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(7H-purin-6-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)azetidin-3-yl]acetonitrile?

The InChIKey is FIIVUFKUFJDCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O2S.C18H17N7O2S.C18H17N7OS.C17H18N6O2S.C15H16N8O2S/c1-19(4-5-19)30(28,29)26-12-20(13-26,6-7-21)27-11-14(9-25-27)17-15-3-8-23-18(15)24-10-16(17)22-2;1-3-28(26,27)24-11-18(12-24,5-6-19)25-10-13(8-23-25)16-14-4-7-21-17(14)22-9-15(16)20-2;1-20-15-9-22-17-14(4-7-21-17)16(15)13-8-23-25(10-13)18(5-6-19)11-24(12-18)27(2,3)26;1-2-26(24,25)22-11-17(12-22,6-7-18)23-10-5-15(21-23)13-3-8-19-16-14(13)4-9-20-16;1-2-26(24,25)22-7-15(8-22,3-4-16)23-6-11(5-21-23)12-13-14(19-9-17-12)20-10-18-13/h3,8-11H,4-6,12-13H2,1H3,(H,23,24);4,7-10H,3,5,11-12H2,1H3,(H,21,22);4,7-10H,2,5,11-12H2,3H3,(H,21,22);3-5,8-10H,2,6,11-12H2,1H3,(H,19,20);5-6,9-10H,2-3,7-8H2,1H3,(H,17,18,19,20).

What are the key properties of 2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(7H-purin-6-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)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]acetonitrile;2-[1-ethylsulfonyl-3-[4-(7H-purin-6-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)azetidin-3-yl]acetonitrile has a molecular weight of 1939.23 g/mol, XLogP of 9.39, 24 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-ethylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(7H-purin-6-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]acetonitrile;2-[3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 158041032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).