N-[4-(2,4-difluorophenoxy)-3-[2-(3-methoxyprop-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide

C26H23F2N3O5S — CID 86581538

About N-[4-(2,4-difluorophenoxy)-3-[2-(3-methoxyprop-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide

N-[4-(2,4-difluorophenoxy)-3-[2-(3-methoxyprop-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide (PubChem CID 86581538) has the molecular formula C26H23F2N3O5S and a molecular weight of 527.55 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-[2-(3-methoxyprop-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-(2,4-difluorophenoxy)-3-[2-(3-methoxyprop-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide
• PubChem CID: 86581538
• Molecular Formula: C26H23F2N3O5S
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.13
• IUPAC Name: N-[4-(2,4-difluorophenoxy)-3-[2-(3-methoxyprop-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]c(C#CCOC)cc23)c1
• InChI: InChI=1S/C26H23F2N3O5S/c1-4-37(33,34)30-18-8-10-23(36-24-9-7-16(27)12-22(24)28)19(14-18)21-15-31(2)26(32)25-20(21)13-17(29-25)6-5-11-35-3/h7-10,12-15,29-30H,4,11H2,1-3H3
• InChIKey: OCJYRPUHXRHHHR-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-[2-(3-methoxyprop-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide?

The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-[2-(3-methoxyprop-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide (CID 86581538) is N-[4-(2,4-difluorophenoxy)-3-[2-(3-methoxyprop-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide.

What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-[2-(3-methoxyprop-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide?

The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-[2-(3-methoxyprop-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]c(C#CCOC)cc23)c1.

What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-[2-(3-methoxyprop-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide?

The InChIKey is OCJYRPUHXRHHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O5S/c1-4-37(33,34)30-18-8-10-23(36-24-9-7-16(27)12-22(24)28)19(14-18)21-15-31(2)26(32)25-20(21)13-17(29-25)6-5-11-35-3/h7-10,12-15,29-30H,4,11H2,1-3H3.

What are the key properties of N-[4-(2,4-difluorophenoxy)-3-[2-(3-methoxyprop-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide?

N-[4-(2,4-difluorophenoxy)-3-[2-(3-methoxyprop-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide has a molecular weight of 527.55 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,4-difluorophenoxy)-3-[2-(3-methoxyprop-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 86581538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).