tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;2-methylpropane-1-sulfonyl chloride;2-[1-(2-methylpropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane

C83H117ClN20O12S4Si2 — CID 158323155

About tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;2-methylpropane-1-sulfonyl chloride;2-[1-(2-methylpropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane

tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;2-methylpropane-1-sulfonyl chloride;2-[1-(2-methylpropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane (PubChem CID 158323155) has the molecular formula C83H117ClN20O12S4Si2 and a molecular weight of 1806.87 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;2-methylpropane-1-sulfonyl chloride;2-[1-(2-methylpropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane.

Molecular Properties

• Compound Name: tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;2-methylpropane-1-sulfonyl chloride;2-[1-(2-methylpropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
• PubChem CID: 158323155
• Molecular Formula: C83H117ClN20O12S4Si2
• Molecular Weight: 1806.87 g/mol
• Exact Mass: 1804.73
• IUPAC Name: tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;2-methylpropane-1-sulfonyl chloride;2-[1-(2-methylpropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
• SMILES: CC(C)(C)OC(=O)N1CC(=CC#N)C1.CC(C)CS(=O)(=O)Cl.CC(C)CS(=O)(=O)N1CC(=CC#N)C1.CC(C)CS(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1.CC(C)CS(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4c3ccn4COCC[Si](C)(C)C)cn2)C1.C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)ccnc21
• InChI: InChI=1S/C25H36N6O3SSi.C19H22N6O2S.C16H22N4OSi.C10H14N2O2.C9H14N2O2S.C4H9ClO2S/c1-20(2)16-35(32,33)30-17-25(18-30,8-9-26)31-15-21(14-28-31)22-6-10-27-24-23(22)7-11-29(24)19-34-12-13-36(3,4)5;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;1-22(2,3)9-8-21-12-20-7-5-15-14(4-6-17-16(15)20)13-10-18-19-11-13;1-10(2,3)14-9(13)12-6-8(7-12)4-5-11;1-8(2)7-14(12,13)11-5-9(6-11)3-4-10;1-4(2)3-8(5,6)7/h6-7,10-11,14-15,20H,8,12-13,16-19H2,1-5H3;3-4,7-10,14H,5,11-13H2,1-2H3,(H,21,22);4-7,10-11H,8-9,12H2,1-3H3,(H,18,19);4H,6-7H2,1-3H3;3,8H,5-7H2,1-2H3;4H,3H2,1-2H3
• InChIKey: GPCBGYXWYZIIHH-UHFFFAOYSA-N
• XLogP: 13.83
• TPSA: 418.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 28
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1806.87
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;2-methylpropane-1-sulfonyl chloride;2-[1-(2-methylpropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

The IUPAC name of tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;2-methylpropane-1-sulfonyl chloride;2-[1-(2-methylpropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane (CID 158323155) is tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;2-methylpropane-1-sulfonyl chloride;2-[1-(2-methylpropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane.

What is the SMILES notation for tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;2-methylpropane-1-sulfonyl chloride;2-[1-(2-methylpropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

The canonical SMILES for tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;2-methylpropane-1-sulfonyl chloride;2-[1-(2-methylpropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane is CC(C)(C)OC(=O)N1CC(=CC#N)C1.CC(C)CS(=O)(=O)Cl.CC(C)CS(=O)(=O)N1CC(=CC#N)C1.CC(C)CS(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1.CC(C)CS(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4c3ccn4COCC[Si](C)(C)C)cn2)C1.C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)ccnc21.

What is the InChIKey of tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;2-methylpropane-1-sulfonyl chloride;2-[1-(2-methylpropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

The InChIKey is GPCBGYXWYZIIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O3SSi.C19H22N6O2S.C16H22N4OSi.C10H14N2O2.C9H14N2O2S.C4H9ClO2S/c1-20(2)16-35(32,33)30-17-25(18-30,8-9-26)31-15-21(14-28-31)22-6-10-27-24-23(22)7-11-29(24)19-34-12-13-36(3,4)5;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;1-22(2,3)9-8-21-12-20-7-5-15-14(4-6-17-16(15)20)13-10-18-19-11-13;1-10(2,3)14-9(13)12-6-8(7-12)4-5-11;1-8(2)7-14(12,13)11-5-9(6-11)3-4-10;1-4(2)3-8(5,6)7/h6-7,10-11,14-15,20H,8,12-13,16-19H2,1-5H3;3-4,7-10,14H,5,11-13H2,1-2H3,(H,21,22);4-7,10-11H,8-9,12H2,1-3H3,(H,18,19);4H,6-7H2,1-3H3;3,8H,5-7H2,1-2H3;4H,3H2,1-2H3.

What are the key properties of tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;2-methylpropane-1-sulfonyl chloride;2-[1-(2-methylpropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;2-methylpropane-1-sulfonyl chloride;2-[1-(2-methylpropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane has a molecular weight of 1806.87 g/mol, XLogP of 13.83, 28 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;2-methylpropane-1-sulfonyl chloride;2-[1-(2-methylpropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(2-methylpropylsulfonyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane is sourced from PubChem (CID 158323155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).