N-[5-[2-(2-benzoyl-4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,6-difluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzamide

C33H30F4N8O5S — CID 150825082

About N-[5-[2-(2-benzoyl-4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,6-difluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzamide

N-[5-[2-(2-benzoyl-4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,6-difluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzamide (PubChem CID 150825082) has the molecular formula C33H30F4N8O5S and a molecular weight of 726.71 g/mol. Its IUPAC name is N-[5-[2-(2-benzoyl-4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,6-difluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzamide.

Molecular Properties

• Compound Name: N-[5-[2-(2-benzoyl-4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,6-difluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzamide
• PubChem CID: 150825082
• Molecular Formula: C33H30F4N8O5S
• Molecular Weight: 726.71 g/mol
• Exact Mass: 726.20
• IUPAC Name: N-[5-[2-(2-benzoyl-4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,6-difluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzamide
• SMILES: CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)Nc2c(F)[nH]c3nc(F)c(-c4cnc(N5CCC(O)CC5C(=O)c5ccccc5)nc4)cc23)c1F
• InChI: InChI=1S/C33H30F4N8O5S/c1-3-44(2)51(49,50)43-23-10-9-22(34)25(26(23)35)32(48)40-27-21-14-20(29(36)41-31(21)42-30(27)37)18-15-38-33(39-16-18)45-12-11-19(46)13-24(45)28(47)17-7-5-4-6-8-17/h4-10,14-16,19,24,43,46H,3,11-13H2,1-2H3,(H,40,48)(H,41,42)
• InChIKey: KKTFSTQAUYGPKI-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 173.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.71
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2-benzoyl-4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,6-difluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzamide?

The IUPAC name of N-[5-[2-(2-benzoyl-4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,6-difluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzamide (CID 150825082) is N-[5-[2-(2-benzoyl-4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,6-difluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzamide.

What is the SMILES notation for N-[5-[2-(2-benzoyl-4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,6-difluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzamide?

The canonical SMILES for N-[5-[2-(2-benzoyl-4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,6-difluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzamide is CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)Nc2c(F)[nH]c3nc(F)c(-c4cnc(N5CCC(O)CC5C(=O)c5ccccc5)nc4)cc23)c1F.

What is the InChIKey of N-[5-[2-(2-benzoyl-4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,6-difluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzamide?

The InChIKey is KKTFSTQAUYGPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F4N8O5S/c1-3-44(2)51(49,50)43-23-10-9-22(34)25(26(23)35)32(48)40-27-21-14-20(29(36)41-31(21)42-30(27)37)18-15-38-33(39-16-18)45-12-11-19(46)13-24(45)28(47)17-7-5-4-6-8-17/h4-10,14-16,19,24,43,46H,3,11-13H2,1-2H3,(H,40,48)(H,41,42).

What are the key properties of N-[5-[2-(2-benzoyl-4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,6-difluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzamide?

N-[5-[2-(2-benzoyl-4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,6-difluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzamide has a molecular weight of 726.71 g/mol, XLogP of 4.65, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(2-benzoyl-4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,6-difluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzamide is sourced from PubChem (CID 150825082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).