tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;1-[3-(isocyanomethylidene)cyclobutyl]sulfonylpyrrolidine;pyrrolidine-1-sulfonyl chloride;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoro-1-[3-(isocyanomethylidene)azetidin-1-yl]ethanone;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane

C91H119ClF3N25O13S4Si2 — CID 162044935

About tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;1-[3-(isocyanomethylidene)cyclobutyl]sulfonylpyrrolidine;pyrrolidine-1-sulfonyl chloride;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoro-1-[3-(isocyanomethylidene)azetidin-1-yl]ethanone;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane

tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;1-[3-(isocyanomethylidene)cyclobutyl]sulfonylpyrrolidine;pyrrolidine-1-sulfonyl chloride;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoro-1-[3-(isocyanomethylidene)azetidin-1-yl]ethanone;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane (PubChem CID 162044935) has the molecular formula C91H119ClF3N25O13S4Si2 and a molecular weight of 2048.00 g/mol. Its IUPAC name is tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;1-[3-(isocyanomethylidene)cyclobutyl]sulfonylpyrrolidine;pyrrolidine-1-sulfonyl chloride;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoro-1-[3-(isocyanomethylidene)azetidin-1-yl]ethanone;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane.

Molecular Properties

• Compound Name: tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;1-[3-(isocyanomethylidene)cyclobutyl]sulfonylpyrrolidine;pyrrolidine-1-sulfonyl chloride;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoro-1-[3-(isocyanomethylidene)azetidin-1-yl]ethanone;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
• PubChem CID: 162044935
• Molecular Formula: C91H119ClF3N25O13S4Si2
• Molecular Weight: 2048.00 g/mol
• Exact Mass: 2045.75
• IUPAC Name: tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;1-[3-(isocyanomethylidene)cyclobutyl]sulfonylpyrrolidine;pyrrolidine-1-sulfonyl chloride;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoro-1-[3-(isocyanomethylidene)azetidin-1-yl]ethanone;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
• SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)ccnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(S(=O)(=O)N5CCCC5)C4)c3)ccnc21.N#CCC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(S(=O)(=O)N2CCCC2)C1.O=S(=O)(Cl)N1CCCC1.[C-]#[N+]C=C1CC(S(=O)(=O)N2CCCC2)C1.[C-]#[N+]C=C1CN(C(=O)C(F)(F)F)C1.[C-]#[N+]C=C1CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C25H35N7O3SSi.C19H21N7O2S.C16H22N4OSi.C10H14N2O2S.C10H14N2O2.C7H5F3N2O.C4H8ClNO2S/c1-37(2,3)15-14-35-20-29-13-7-23-22(6-10-27-24(23)29)21-16-28-32(17-21)25(8-9-26)18-31(19-25)36(33,34)30-11-4-5-12-30;20-6-5-19(13-25(14-19)29(27,28)24-9-1-2-10-24)26-12-15(11-23-26)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;1-11-8-9-6-10(7-9)15(13,14)12-4-2-3-5-12;1-10(2,3)14-9(13)12-6-8(7-12)5-11-4;1-11-2-5-3-12(4-5)6(13)7(8,9)10;5-9(7,8)6-3-1-2-4-6/h6-7,10,13,16-17H,4-5,8,11-12,14-15,18-20H2,1-3H3;3-4,7-8,11-12H,1-2,5,9-10,13-14H2,(H,21,22);4-7,10-11H,8-9,12H2,1-3H3,(H,18,19);8,10H,2-7H2;5H,6-7H2,1-3H3;2H,3-4H2;1-4H2/b;;;9-8-
• InChIKey: YXTNIMTVLYZGDT-VVVKTTFLSA-N
• XLogP: 14.09
• TPSA: 413.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2048.00
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;1-[3-(isocyanomethylidene)cyclobutyl]sulfonylpyrrolidine;pyrrolidine-1-sulfonyl chloride;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoro-1-[3-(isocyanomethylidene)azetidin-1-yl]ethanone;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

The IUPAC name of tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;1-[3-(isocyanomethylidene)cyclobutyl]sulfonylpyrrolidine;pyrrolidine-1-sulfonyl chloride;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoro-1-[3-(isocyanomethylidene)azetidin-1-yl]ethanone;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane (CID 162044935) is tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;1-[3-(isocyanomethylidene)cyclobutyl]sulfonylpyrrolidine;pyrrolidine-1-sulfonyl chloride;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoro-1-[3-(isocyanomethylidene)azetidin-1-yl]ethanone;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-(isocyanomethylidene)azetidine-1-carboxylate;1-[3-(isocyanomethylidene)cyclobutyl]sulfonylpyrrolidine;pyrrolidine-1-sulfonyl chloride;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoro-1-[3-(isocyanomethylidene)azetidin-1-yl]ethanone;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

The canonical SMILES for tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;1-[3-(isocyanomethylidene)cyclobutyl]sulfonylpyrrolidine;pyrrolidine-1-sulfonyl chloride;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoro-1-[3-(isocyanomethylidene)azetidin-1-yl]ethanone;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane is C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)ccnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(S(=O)(=O)N5CCCC5)C4)c3)ccnc21.N#CCC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(S(=O)(=O)N2CCCC2)C1.O=S(=O)(Cl)N1CCCC1.[C-]#[N+]C=C1CC(S(=O)(=O)N2CCCC2)C1.[C-]#[N+]C=C1CN(C(=O)C(F)(F)F)C1.[C-]#[N+]C=C1CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;1-[3-(isocyanomethylidene)cyclobutyl]sulfonylpyrrolidine;pyrrolidine-1-sulfonyl chloride;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoro-1-[3-(isocyanomethylidene)azetidin-1-yl]ethanone;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

The InChIKey is YXTNIMTVLYZGDT-VVVKTTFLSA-N. The full InChI is InChI=1S/C25H35N7O3SSi.C19H21N7O2S.C16H22N4OSi.C10H14N2O2S.C10H14N2O2.C7H5F3N2O.C4H8ClNO2S/c1-37(2,3)15-14-35-20-29-13-7-23-22(6-10-27-24(23)29)21-16-28-32(17-21)25(8-9-26)18-31(19-25)36(33,34)30-11-4-5-12-30;20-6-5-19(13-25(14-19)29(27,28)24-9-1-2-10-24)26-12-15(11-23-26)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;1-11-8-9-6-10(7-9)15(13,14)12-4-2-3-5-12;1-10(2,3)14-9(13)12-6-8(7-12)5-11-4;1-11-2-5-3-12(4-5)6(13)7(8,9)10;5-9(7,8)6-3-1-2-4-6/h6-7,10,13,16-17H,4-5,8,11-12,14-15,18-20H2,1-3H3;3-4,7-8,11-12H,1-2,5,9-10,13-14H2,(H,21,22);4-7,10-11H,8-9,12H2,1-3H3,(H,18,19);8,10H,2-7H2;5H,6-7H2,1-3H3;2H,3-4H2;1-4H2/b;;;9-8-;;;.

What are the key properties of tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;1-[3-(isocyanomethylidene)cyclobutyl]sulfonylpyrrolidine;pyrrolidine-1-sulfonyl chloride;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoro-1-[3-(isocyanomethylidene)azetidin-1-yl]ethanone;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;1-[3-(isocyanomethylidene)cyclobutyl]sulfonylpyrrolidine;pyrrolidine-1-sulfonyl chloride;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoro-1-[3-(isocyanomethylidene)azetidin-1-yl]ethanone;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane has a molecular weight of 2048.00 g/mol, XLogP of 14.09, 24 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;1-[3-(isocyanomethylidene)cyclobutyl]sulfonylpyrrolidine;pyrrolidine-1-sulfonyl chloride;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-pyrrolidin-1-ylsulfonyl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2,2,2-trifluoro-1-[3-(isocyanomethylidene)azetidin-1-yl]ethanone;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane is sourced from PubChem (CID 162044935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).