3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine

C27H29F2N7O3S — CID 162518828

About 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine

3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 162518828) has the molecular formula C27H29F2N7O3S and a molecular weight of 569.64 g/mol. Its IUPAC name is 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 162518828
• Molecular Formula: C27H29F2N7O3S
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.20
• IUPAC Name: 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(CN5CCNCC5)nc4)cc23)c1F
• InChI: InChI=1S/C27H29F2N7O3S/c1-3-35(2)40(38,39)34-23-7-6-22(28)24(25(23)29)26(37)21-15-33-27-20(21)12-18(14-32-27)17-4-5-19(31-13-17)16-36-10-8-30-9-11-36/h4-7,12-15,30,34H,3,8-11,16H2,1-2H3,(H,32,33)
• InChIKey: YZIVDMVWRAZSQC-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 123.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine (CID 162518828) is 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine is CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(CN5CCNCC5)nc4)cc23)c1F.

What is the InChIKey of 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is YZIVDMVWRAZSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O3S/c1-3-35(2)40(38,39)34-23-7-6-22(28)24(25(23)29)26(37)21-15-33-27-20(21)12-18(14-32-27)17-4-5-19(31-13-17)16-36-10-8-30-9-11-36/h4-7,12-15,30,34H,3,8-11,16H2,1-2H3,(H,32,33).

What are the key properties of 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine?

3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 569.64 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[6-(piperazin-1-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162518828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).