2,5-difluoro-N-[2-fluoro-3-[1-(1-methylpiperidin-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide

C28H25F3N6O2S — CID 56653414

About 2,5-difluoro-N-[2-fluoro-3-[1-(1-methylpiperidin-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide

2,5-difluoro-N-[2-fluoro-3-[1-(1-methylpiperidin-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide (PubChem CID 56653414) has the molecular formula C28H25F3N6O2S and a molecular weight of 566.61 g/mol. Its IUPAC name is 2,5-difluoro-N-[2-fluoro-3-[1-(1-methylpiperidin-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,5-difluoro-N-[2-fluoro-3-[1-(1-methylpiperidin-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide
• PubChem CID: 56653414
• Molecular Formula: C28H25F3N6O2S
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.17
• IUPAC Name: 2,5-difluoro-N-[2-fluoro-3-[1-(1-methylpiperidin-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide
• SMILES: CN1CCC(n2cc(-c3ccnc4[nH]ccc34)c(-c3cccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)n2)CC1
• InChI: InChI=1S/C28H25F3N6O2S/c1-36-13-9-18(10-14-36)37-16-22(19-7-11-32-28-20(19)8-12-33-28)27(34-37)21-3-2-4-24(26(21)31)35-40(38,39)25-15-17(29)5-6-23(25)30/h2-8,11-12,15-16,18,35H,9-10,13-14H2,1H3,(H,32,33)
• InChIKey: IXGZNZIFHJQVOL-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[2-fluoro-3-[1-(1-methylpiperidin-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide?

The IUPAC name of 2,5-difluoro-N-[2-fluoro-3-[1-(1-methylpiperidin-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide (CID 56653414) is 2,5-difluoro-N-[2-fluoro-3-[1-(1-methylpiperidin-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide.

What is the SMILES notation for 2,5-difluoro-N-[2-fluoro-3-[1-(1-methylpiperidin-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide?

The canonical SMILES for 2,5-difluoro-N-[2-fluoro-3-[1-(1-methylpiperidin-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide is CN1CCC(n2cc(-c3ccnc4[nH]ccc34)c(-c3cccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)n2)CC1.

What is the InChIKey of 2,5-difluoro-N-[2-fluoro-3-[1-(1-methylpiperidin-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide?

The InChIKey is IXGZNZIFHJQVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O2S/c1-36-13-9-18(10-14-36)37-16-22(19-7-11-32-28-20(19)8-12-33-28)27(34-37)21-3-2-4-24(26(21)31)35-40(38,39)25-15-17(29)5-6-23(25)30/h2-8,11-12,15-16,18,35H,9-10,13-14H2,1H3,(H,32,33).

What are the key properties of 2,5-difluoro-N-[2-fluoro-3-[1-(1-methylpiperidin-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide?

2,5-difluoro-N-[2-fluoro-3-[1-(1-methylpiperidin-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide has a molecular weight of 566.61 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-difluoro-N-[2-fluoro-3-[1-(1-methylpiperidin-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 56653414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).