tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;formohydrazide;3-isocyanobenzenesulfonyl chloride;4-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine

C117H154ClN27O18S5Si3 — CID 167695246

About tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;formohydrazide;3-isocyanobenzenesulfonyl chloride;4-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine

tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;formohydrazide;3-isocyanobenzenesulfonyl chloride;4-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine (PubChem CID 167695246) has the molecular formula C117H154ClN27O18S5Si3 and a molecular weight of 2506.74 g/mol. Its IUPAC name is tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;formohydrazide;3-isocyanobenzenesulfonyl chloride;4-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;formohydrazide;3-isocyanobenzenesulfonyl chloride;4-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine
• PubChem CID: 167695246
• Molecular Formula: C117H154ClN27O18S5Si3
• Molecular Weight: 2506.74 g/mol
• Exact Mass: 2503.96
• IUPAC Name: tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;formohydrazide;3-isocyanobenzenesulfonyl chloride;4-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine
• SMILES: CC(C)(C)OC(=O)CC1CC(Nc2c(-c3nncs3)cnc3c2ccn3COCC[Si](C)(C)C)C1.CC(C)(C)OC(=O)CC1CC(Nc2c(C(=O)NCC=O)cnc3c2ccn3COCC[Si](C)(C)C)C1.CC(C)(C)OC(=O)CC1CC(Nc2c(C(=O)O)cnc3c2ccn3COCC[Si](C)(C)C)C1.N#Cc1cccc(S(=O)(=O)CC2CC(Nc3c(-c4nncs4)cnc4[nH]ccc34)C2)c1.NC1CC(Nc2c(-c3nncs3)cnc3[nH]ccc23)C1.NNC=O.[C-]#[N+]c1cccc(S(=O)(=O)Cl)c1
• InChI: InChI=1S/C26H40N4O5Si.C25H37N5O3SSi.C24H37N3O5Si.C21H18N6O2S2.C13H14N6S.C7H4ClNO2S.CH4N2O/c1-26(2,3)35-22(32)15-18-13-19(14-18)29-23-20-7-9-30(17-34-11-12-36(4,5)6)24(20)28-16-21(23)25(33)27-8-10-31;1-25(2,3)33-21(31)13-17-11-18(12-17)28-22-19-7-8-30(16-32-9-10-35(4,5)6)23(19)26-14-20(22)24-29-27-15-34-24;1-24(2,3)32-20(28)13-16-11-17(12-16)26-21-18-7-8-27(15-31-9-10-33(4,5)6)22(18)25-14-19(21)23(29)30;22-9-13-2-1-3-16(8-13)31(28,29)11-14-6-15(7-14)26-19-17-4-5-23-20(17)24-10-18(19)21-27-25-12-30-21;14-7-3-8(4-7)18-11-9-1-2-15-12(9)16-5-10(11)13-19-17-6-20-13;1-9-6-3-2-4-7(5-6)12(8,10)11;2-3-1-4/h7,9-10,16,18-19H,8,11-15,17H2,1-6H3,(H,27,33)(H,28,29);7-8,14-15,17-18H,9-13,16H2,1-6H3,(H,26,28);7-8,14,16-17H,9-13,15H2,1-6H3,(H,25,26)(H,29,30);1-5,8,10,12,14-15H,6-7,11H2,(H2,23,24,26);1-2,5-8H,3-4,14H2,(H2,15,16,18);2-5H;1H,2H2,(H,3,4)
• InChIKey: XOAXIRSRNVGCLW-UHFFFAOYSA-N
• XLogP: 21.33
• TPSA: 615.94 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 42
• Rotatable Bonds: 43
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2506.74
LogP ≤ 5	21.33
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;formohydrazide;3-isocyanobenzenesulfonyl chloride;4-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine?

The IUPAC name of tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;formohydrazide;3-isocyanobenzenesulfonyl chloride;4-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine (CID 167695246) is tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;formohydrazide;3-isocyanobenzenesulfonyl chloride;4-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine.

What is the SMILES notation for tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;formohydrazide;3-isocyanobenzenesulfonyl chloride;4-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine?

The canonical SMILES for tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;formohydrazide;3-isocyanobenzenesulfonyl chloride;4-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine is CC(C)(C)OC(=O)CC1CC(Nc2c(-c3nncs3)cnc3c2ccn3COCC[Si](C)(C)C)C1.CC(C)(C)OC(=O)CC1CC(Nc2c(C(=O)NCC=O)cnc3c2ccn3COCC[Si](C)(C)C)C1.CC(C)(C)OC(=O)CC1CC(Nc2c(C(=O)O)cnc3c2ccn3COCC[Si](C)(C)C)C1.N#Cc1cccc(S(=O)(=O)CC2CC(Nc3c(-c4nncs4)cnc4[nH]ccc34)C2)c1.NC1CC(Nc2c(-c3nncs3)cnc3[nH]ccc23)C1.NNC=O.[C-]#[N+]c1cccc(S(=O)(=O)Cl)c1.

What is the InChIKey of tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;formohydrazide;3-isocyanobenzenesulfonyl chloride;4-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine?

The InChIKey is XOAXIRSRNVGCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O5Si.C25H37N5O3SSi.C24H37N3O5Si.C21H18N6O2S2.C13H14N6S.C7H4ClNO2S.CH4N2O/c1-26(2,3)35-22(32)15-18-13-19(14-18)29-23-20-7-9-30(17-34-11-12-36(4,5)6)24(20)28-16-21(23)25(33)27-8-10-31;1-25(2,3)33-21(31)13-17-11-18(12-17)28-22-19-7-8-30(16-32-9-10-35(4,5)6)23(19)26-14-20(22)24-29-27-15-34-24;1-24(2,3)32-20(28)13-16-11-17(12-16)26-21-18-7-8-27(15-31-9-10-33(4,5)6)22(18)25-14-19(21)23(29)30;22-9-13-2-1-3-16(8-13)31(28,29)11-14-6-15(7-14)26-19-17-4-5-23-20(17)24-10-18(19)21-27-25-12-30-21;14-7-3-8(4-7)18-11-9-1-2-15-12(9)16-5-10(11)13-19-17-6-20-13;1-9-6-3-2-4-7(5-6)12(8,10)11;2-3-1-4/h7,9-10,16,18-19H,8,11-15,17H2,1-6H3,(H,27,33)(H,28,29);7-8,14-15,17-18H,9-13,16H2,1-6H3,(H,26,28);7-8,14,16-17H,9-13,15H2,1-6H3,(H,25,26)(H,29,30);1-5,8,10,12,14-15H,6-7,11H2,(H2,23,24,26);1-2,5-8H,3-4,14H2,(H2,15,16,18);2-5H;1H,2H2,(H,3,4).

What are the key properties of tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;formohydrazide;3-isocyanobenzenesulfonyl chloride;4-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine?

tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;formohydrazide;3-isocyanobenzenesulfonyl chloride;4-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine has a molecular weight of 2506.74 g/mol, XLogP of 21.33, 43 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;formohydrazide;3-isocyanobenzenesulfonyl chloride;4-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine is sourced from PubChem (CID 167695246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).