[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] methanesulfonate

C28H25F2N5O4S — CID 87733404

About [3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] methanesulfonate

[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] methanesulfonate (PubChem CID 87733404) has the molecular formula C28H25F2N5O4S and a molecular weight of 565.60 g/mol. Its IUPAC name is [3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] methanesulfonate.

Molecular Properties

• Compound Name: [3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] methanesulfonate
• PubChem CID: 87733404
• Molecular Formula: C28H25F2N5O4S
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.16
• IUPAC Name: [3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] methanesulfonate
• SMILES: CN1CCN(c2ccc(-c3cnc4c(c3)c(-c3oncc3-c3cccc(F)c3F)cn4OS(C)(=O)=O)cc2)CC1
• InChI: InChI=1S/C28H25F2N5O4S/c1-33-10-12-34(13-11-33)20-8-6-18(7-9-20)19-14-22-24(17-35(28(22)31-15-19)39-40(2,36)37)27-23(16-32-38-27)21-4-3-5-25(29)26(21)30/h3-9,14-17H,10-13H2,1-2H3
• InChIKey: ABWYVAVDYDPDDX-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 93.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] methanesulfonate?

The IUPAC name of [3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] methanesulfonate (CID 87733404) is [3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] methanesulfonate.

What is the SMILES notation for [3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] methanesulfonate?

The canonical SMILES for [3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] methanesulfonate is CN1CCN(c2ccc(-c3cnc4c(c3)c(-c3oncc3-c3cccc(F)c3F)cn4OS(C)(=O)=O)cc2)CC1.

What is the InChIKey of [3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] methanesulfonate?

The InChIKey is ABWYVAVDYDPDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O4S/c1-33-10-12-34(13-11-33)20-8-6-18(7-9-20)19-14-22-24(17-35(28(22)31-15-19)39-40(2,36)37)27-23(16-32-38-27)21-4-3-5-25(29)26(21)30/h3-9,14-17H,10-13H2,1-2H3.

What are the key properties of [3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] methanesulfonate?

[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] methanesulfonate has a molecular weight of 565.60 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-1-yl] methanesulfonate is sourced from PubChem (CID 87733404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).