tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3,3,3-trifluoropropane-1-sulfonyl chloride;2-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(3,3,3-trifluoropropylsulfonyl)-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;hydrochloride

C66H87Cl2F9N16O10S3Si2 — CID 158407540

About tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3,3,3-trifluoropropane-1-sulfonyl chloride;2-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(3,3,3-trifluoropropylsulfonyl)-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;hydrochloride

tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3,3,3-trifluoropropane-1-sulfonyl chloride;2-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(3,3,3-trifluoropropylsulfonyl)-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;hydrochloride (PubChem CID 158407540) has the molecular formula C66H87Cl2F9N16O10S3Si2 and a molecular weight of 1658.78 g/mol. Its IUPAC name is tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3,3,3-trifluoropropane-1-sulfonyl chloride;2-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(3,3,3-trifluoropropylsulfonyl)-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;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3,3,3-trifluoropropane-1-sulfonyl chloride;2-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(3,3,3-trifluoropropylsulfonyl)-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;hydrochloride
• PubChem CID: 158407540
• Molecular Formula: C66H87Cl2F9N16O10S3Si2
• Molecular Weight: 1658.78 g/mol
• Exact Mass: 1656.47
• IUPAC Name: tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3,3,3-trifluoropropane-1-sulfonyl chloride;2-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(3,3,3-trifluoropropylsulfonyl)-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;hydrochloride
• SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)ccnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(S(=O)(=O)CCC(F)(F)F)C4)c3)ccnc21.Cl.N#CC=C1CN(S(=O)(=O)CCC(F)(F)F)C1.O=S(=O)(Cl)CCC(F)(F)F.[C-]#[N+]C=C1CN(C(=O)OC(C)(C)C)C1.[C-]#[N+]C=C1CNC1
• InChI: InChI=1S/C24H31F3N6O3SSi.C16H22N4OSi.C10H14N2O2.C8H9F3N2O2S.C5H6N2.C3H4ClF3O2S.ClH/c1-38(2,3)13-11-36-18-31-10-5-21-20(4-9-29-22(21)31)19-14-30-33(15-19)23(6-8-28)16-32(17-23)37(34,35)12-7-24(25,26)27;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)5-11-4;9-8(10,11)2-4-16(14,15)13-5-7(6-13)1-3-12;1-6-2-5-3-7-4-5;4-10(8,9)2-1-3(5,6)7;/h4-5,9-10,14-15H,6-7,11-13,16-18H2,1-3H3;4-7,10-11H,8-9,12H2,1-3H3,(H,18,19);5H,6-7H2,1-3H3;1H,2,4-6H2;2,7H,3-4H2;1-2H2;1H
• InChIKey: SMZPAZVRJMTWPV-UHFFFAOYSA-N
• XLogP: 13.55
• TPSA: 307.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1658.78
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

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 tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3,3,3-trifluoropropane-1-sulfonyl chloride;2-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(3,3,3-trifluoropropylsulfonyl)-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;hydrochloride?

The IUPAC name of tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3,3,3-trifluoropropane-1-sulfonyl chloride;2-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(3,3,3-trifluoropropylsulfonyl)-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;hydrochloride (CID 158407540) is tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3,3,3-trifluoropropane-1-sulfonyl chloride;2-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(3,3,3-trifluoropropylsulfonyl)-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;hydrochloride.

What is the SMILES notation for tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3,3,3-trifluoropropane-1-sulfonyl chloride;2-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(3,3,3-trifluoropropylsulfonyl)-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;hydrochloride?

The canonical SMILES for tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3,3,3-trifluoropropane-1-sulfonyl chloride;2-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(3,3,3-trifluoropropylsulfonyl)-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;hydrochloride is C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)ccnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(S(=O)(=O)CCC(F)(F)F)C4)c3)ccnc21.Cl.N#CC=C1CN(S(=O)(=O)CCC(F)(F)F)C1.O=S(=O)(Cl)CCC(F)(F)F.[C-]#[N+]C=C1CN(C(=O)OC(C)(C)C)C1.[C-]#[N+]C=C1CNC1.

What is the InChIKey of tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3,3,3-trifluoropropane-1-sulfonyl chloride;2-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(3,3,3-trifluoropropylsulfonyl)-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;hydrochloride?

The InChIKey is SMZPAZVRJMTWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6O3SSi.C16H22N4OSi.C10H14N2O2.C8H9F3N2O2S.C5H6N2.C3H4ClF3O2S.ClH/c1-38(2,3)13-11-36-18-31-10-5-21-20(4-9-29-22(21)31)19-14-30-33(15-19)23(6-8-28)16-32(17-23)37(34,35)12-7-24(25,26)27;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)5-11-4;9-8(10,11)2-4-16(14,15)13-5-7(6-13)1-3-12;1-6-2-5-3-7-4-5;4-10(8,9)2-1-3(5,6)7;/h4-5,9-10,14-15H,6-7,11-13,16-18H2,1-3H3;4-7,10-11H,8-9,12H2,1-3H3,(H,18,19);5H,6-7H2,1-3H3;1H,2,4-6H2;2,7H,3-4H2;1-2H2;1H.

What are the key properties of tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3,3,3-trifluoropropane-1-sulfonyl chloride;2-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(3,3,3-trifluoropropylsulfonyl)-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;hydrochloride?

tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3,3,3-trifluoropropane-1-sulfonyl chloride;2-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(3,3,3-trifluoropropylsulfonyl)-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;hydrochloride has a molecular weight of 1658.78 g/mol, XLogP of 13.55, 22 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;3-(isocyanomethylidene)azetidine;3,3,3-trifluoropropane-1-sulfonyl chloride;2-[1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-ylidene]acetonitrile;2-[1-(3,3,3-trifluoropropylsulfonyl)-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;hydrochloride is sourced from PubChem (CID 158407540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).