bis(ethyl 4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate);ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C65H65N13O12S3 — CID 167555663

About bis(ethyl 4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate);ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

bis(ethyl 4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate);ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 167555663) has the molecular formula C65H65N13O12S3 and a molecular weight of 1316.51 g/mol. Its IUPAC name is bis(ethyl 4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate);ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: bis(ethyl 4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate);ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 167555663
• Molecular Formula: C65H65N13O12S3
• Molecular Weight: 1316.51 g/mol
• Exact Mass: 1315.40
• IUPAC Name: bis(ethyl 4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate);ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: CCOC(=O)c1cnc2[nH]ccc2c1NC1CC(CS(=O)(=O)c2cc(C#N)ccn2)C1.CCOC(=O)c1cnc2[nH]ccc2c1NC1CC(CS(=O)(=O)c2cccc(C#N)c2)C1.CCOC(=O)c1cnc2[nH]ccc2c1NC1CC(CS(=O)(=O)c2cccc(C#N)c2)C1
• InChI: InChI=1S/2C22H22N4O4S.C21H21N5O4S/c2*1-2-30-22(27)19-12-25-21-18(6-7-24-21)20(19)26-16-8-15(9-16)13-31(28,29)17-5-3-4-14(10-17)11-23;1-2-30-21(27)17-11-25-20-16(4-6-24-20)19(17)26-15-7-14(8-15)12-31(28,29)18-9-13(10-22)3-5-23-18/h2*3-7,10,12,15-16H,2,8-9,13H2,1H3,(H2,24,25,26);3-6,9,11,14-15H,2,7-8,12H2,1H3,(H2,24,25,26)
• InChIKey: CZBRINHXOVRODF-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 387.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1316.51
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(ethyl 4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate);ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of bis(ethyl 4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate);ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 167555663) is bis(ethyl 4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate);ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for bis(ethyl 4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate);ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for bis(ethyl 4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate);ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2[nH]ccc2c1NC1CC(CS(=O)(=O)c2cc(C#N)ccn2)C1.CCOC(=O)c1cnc2[nH]ccc2c1NC1CC(CS(=O)(=O)c2cccc(C#N)c2)C1.CCOC(=O)c1cnc2[nH]ccc2c1NC1CC(CS(=O)(=O)c2cccc(C#N)c2)C1.

What is the InChIKey of bis(ethyl 4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate);ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is CZBRINHXOVRODF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H22N4O4S.C21H21N5O4S/c2*1-2-30-22(27)19-12-25-21-18(6-7-24-21)20(19)26-16-8-15(9-16)13-31(28,29)17-5-3-4-14(10-17)11-23;1-2-30-21(27)17-11-25-20-16(4-6-24-20)19(17)26-15-7-14(8-15)12-31(28,29)18-9-13(10-22)3-5-23-18/h2*3-7,10,12,15-16H,2,8-9,13H2,1H3,(H2,24,25,26);3-6,9,11,14-15H,2,7-8,12H2,1H3,(H2,24,25,26).

What are the key properties of bis(ethyl 4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate);ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

bis(ethyl 4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate);ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 1316.51 g/mol, XLogP of 9.22, 21 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(ethyl 4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate);ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 167555663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).