5-(benzenesulfonyl)-2-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazine

C33H36F2N8O2S — CID 170065758

About 5-(benzenesulfonyl)-2-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazine

5-(benzenesulfonyl)-2-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazine (PubChem CID 170065758) has the molecular formula C33H36F2N8O2S and a molecular weight of 646.77 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-2-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazine.

Molecular Properties

• Compound Name: 5-(benzenesulfonyl)-2-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazine
• PubChem CID: 170065758
• Molecular Formula: C33H36F2N8O2S
• Molecular Weight: 646.77 g/mol
• Exact Mass: 646.26
• IUPAC Name: 5-(benzenesulfonyl)-2-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazine
• SMILES: CCN1CCC(n2cc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(-c5cnc(N6CCC(F)(F)CC6)c(C)c5)nc34)cn2)CC1
• InChI: InChI=1S/C33H36F2N8O2S/c1-3-40-13-9-26(10-14-40)42-21-25(19-38-42)28-22-43(46(44,45)27-7-5-4-6-8-27)32-30(28)39-29(20-37-32)24-17-23(2)31(36-18-24)41-15-11-33(34,35)12-16-41/h4-8,17-22,26H,3,9-16H2,1-2H3
• InChIKey: VDNQUZAELNHRIC-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 102.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.77
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-2-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazine?

The IUPAC name of 5-(benzenesulfonyl)-2-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazine (CID 170065758) is 5-(benzenesulfonyl)-2-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazine.

What is the SMILES notation for 5-(benzenesulfonyl)-2-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazine?

The canonical SMILES for 5-(benzenesulfonyl)-2-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazine is CCN1CCC(n2cc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(-c5cnc(N6CCC(F)(F)CC6)c(C)c5)nc34)cn2)CC1.

What is the InChIKey of 5-(benzenesulfonyl)-2-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazine?

The InChIKey is VDNQUZAELNHRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2N8O2S/c1-3-40-13-9-26(10-14-40)42-21-25(19-38-42)28-22-43(46(44,45)27-7-5-4-6-8-27)32-30(28)39-29(20-37-32)24-17-23(2)31(36-18-24)41-15-11-33(34,35)12-16-41/h4-8,17-22,26H,3,9-16H2,1-2H3.

What are the key properties of 5-(benzenesulfonyl)-2-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazine?

5-(benzenesulfonyl)-2-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazine has a molecular weight of 646.77 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(benzenesulfonyl)-2-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-7-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 170065758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).