2-(azetidin-3-ylidene)acetonitrile;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;3-(isocyanomethylidene)-1-(3,3,3-trifluoropropylsulfonyl)azetidine;4-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride

C104H115ClF12N32O13S4Si2 — CID 159922249

About 2-(azetidin-3-ylidene)acetonitrile;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;3-(isocyanomethylidene)-1-(3,3,3-trifluoropropylsulfonyl)azetidine;4-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride

2-(azetidin-3-ylidene)acetonitrile;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;3-(isocyanomethylidene)-1-(3,3,3-trifluoropropylsulfonyl)azetidine;4-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride (PubChem CID 159922249) has the molecular formula C104H115ClF12N32O13S4Si2 and a molecular weight of 2469.14 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)acetonitrile;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;3-(isocyanomethylidene)-1-(3,3,3-trifluoropropylsulfonyl)azetidine;4-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride.

Molecular Properties

• Compound Name: 2-(azetidin-3-ylidene)acetonitrile;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;3-(isocyanomethylidene)-1-(3,3,3-trifluoropropylsulfonyl)azetidine;4-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride
• PubChem CID: 159922249
• Molecular Formula: C104H115ClF12N32O13S4Si2
• Molecular Weight: 2469.14 g/mol
• Exact Mass: 2466.72
• IUPAC Name: 2-(azetidin-3-ylidene)acetonitrile;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;3-(isocyanomethylidene)-1-(3,3,3-trifluoropropylsulfonyl)azetidine;4-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride
• SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)c(C#N)cnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(S(=O)(=O)CCC(F)(F)F)C4)c3)c(C#N)cnc21.Cl.N#CC=C1CNC1.N#CCC1(n2cc(-c3c(C#N)cnc4[nH]ccc34)cn2)CN(S(=O)(=O)CCC(F)(F)F)C1.N#CCC1(n2cc(-c3c(C#N)cnc4c3ccn4CO)cn2)CN(S(=O)(=O)CCC(F)(F)F)C1.[C-]#[N+]C=C1CN(C(=O)OC(C)(C)C)C1.[C-]#[N+]C=C1CN(S(=O)(=O)CCC(F)(F)F)C1
• InChI: InChI=1S/C25H30F3N7O3SSi.C20H18F3N7O3S.C19H16F3N7O2S.C17H21N5OSi.C10H14N2O2.C8H9F3N2O2S.C5H6N2.ClH/c1-40(2,3)11-9-38-18-33-8-4-21-22(19(12-30)13-31-23(21)33)20-14-32-35(15-20)24(5-7-29)16-34(17-24)39(36,37)10-6-25(26,27)28;21-20(22,23)3-6-34(32,33)29-11-19(12-29,2-4-24)30-10-15(9-27-30)17-14(7-25)8-26-18-16(17)1-5-28(18)13-31;20-19(21,22)3-6-32(30,31)28-11-18(12-28,2-4-23)29-10-14(9-27-29)16-13(7-24)8-26-17-15(16)1-5-25-17;1-24(2,3)7-6-23-12-22-5-4-15-16(14-10-20-21-11-14)13(8-18)9-19-17(15)22;1-10(2,3)14-9(13)12-6-8(7-12)5-11-4;1-12-4-7-5-13(6-7)16(14,15)3-2-8(9,10)11;6-2-1-5-3-7-4-5;/h4,8,13-15H,5-6,9-11,16-18H2,1-3H3;1,5,8-10,31H,2-3,6,11-13H2;1,5,8-10H,2-3,6,11-12H2,(H,25,26);4-5,9-11H,6-7,12H2,1-3H3,(H,20,21);5H,6-7H2,1-3H3;4H,2-3,5-6H2;1,7H,3-4H2;1H
• InChIKey: WPVBVGAQCOMZAS-UHFFFAOYSA-N
• XLogP: 16.22
• TPSA: 593.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 33
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2469.14
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 2-(azetidin-3-ylidene)acetonitrile;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;3-(isocyanomethylidene)-1-(3,3,3-trifluoropropylsulfonyl)azetidine;4-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride?

The IUPAC name of 2-(azetidin-3-ylidene)acetonitrile;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;3-(isocyanomethylidene)-1-(3,3,3-trifluoropropylsulfonyl)azetidine;4-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride (CID 159922249) is 2-(azetidin-3-ylidene)acetonitrile;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;3-(isocyanomethylidene)-1-(3,3,3-trifluoropropylsulfonyl)azetidine;4-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride.

What is the SMILES notation for 2-(azetidin-3-ylidene)acetonitrile;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;3-(isocyanomethylidene)-1-(3,3,3-trifluoropropylsulfonyl)azetidine;4-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride?

The canonical SMILES for 2-(azetidin-3-ylidene)acetonitrile;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;3-(isocyanomethylidene)-1-(3,3,3-trifluoropropylsulfonyl)azetidine;4-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride is C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)c(C#N)cnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(S(=O)(=O)CCC(F)(F)F)C4)c3)c(C#N)cnc21.Cl.N#CC=C1CNC1.N#CCC1(n2cc(-c3c(C#N)cnc4[nH]ccc34)cn2)CN(S(=O)(=O)CCC(F)(F)F)C1.N#CCC1(n2cc(-c3c(C#N)cnc4c3ccn4CO)cn2)CN(S(=O)(=O)CCC(F)(F)F)C1.[C-]#[N+]C=C1CN(C(=O)OC(C)(C)C)C1.[C-]#[N+]C=C1CN(S(=O)(=O)CCC(F)(F)F)C1.

What is the InChIKey of 2-(azetidin-3-ylidene)acetonitrile;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;3-(isocyanomethylidene)-1-(3,3,3-trifluoropropylsulfonyl)azetidine;4-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride?

The InChIKey is WPVBVGAQCOMZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O3SSi.C20H18F3N7O3S.C19H16F3N7O2S.C17H21N5OSi.C10H14N2O2.C8H9F3N2O2S.C5H6N2.ClH/c1-40(2,3)11-9-38-18-33-8-4-21-22(19(12-30)13-31-23(21)33)20-14-32-35(15-20)24(5-7-29)16-34(17-24)39(36,37)10-6-25(26,27)28;21-20(22,23)3-6-34(32,33)29-11-19(12-29,2-4-24)30-10-15(9-27-30)17-14(7-25)8-26-18-16(17)1-5-28(18)13-31;20-19(21,22)3-6-32(30,31)28-11-18(12-28,2-4-23)29-10-14(9-27-29)16-13(7-24)8-26-17-15(16)1-5-25-17;1-24(2,3)7-6-23-12-22-5-4-15-16(14-10-20-21-11-14)13(8-18)9-19-17(15)22;1-10(2,3)14-9(13)12-6-8(7-12)5-11-4;1-12-4-7-5-13(6-7)16(14,15)3-2-8(9,10)11;6-2-1-5-3-7-4-5;/h4,8,13-15H,5-6,9-11,16-18H2,1-3H3;1,5,8-10,31H,2-3,6,11-13H2;1,5,8-10H,2-3,6,11-12H2,(H,25,26);4-5,9-11H,6-7,12H2,1-3H3,(H,20,21);5H,6-7H2,1-3H3;4H,2-3,5-6H2;1,7H,3-4H2;1H.

What are the key properties of 2-(azetidin-3-ylidene)acetonitrile;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;3-(isocyanomethylidene)-1-(3,3,3-trifluoropropylsulfonyl)azetidine;4-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride?

2-(azetidin-3-ylidene)acetonitrile;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;3-(isocyanomethylidene)-1-(3,3,3-trifluoropropylsulfonyl)azetidine;4-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride has a molecular weight of 2469.14 g/mol, XLogP of 16.22, 33 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azetidin-3-ylidene)acetonitrile;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;3-(isocyanomethylidene)-1-(3,3,3-trifluoropropylsulfonyl)azetidine;4-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride is sourced from PubChem (CID 159922249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).