N-[4-(2,4-difluorophenoxy)-3-[2-methyl-4-[(1-methylpyrrolidin-3-yl)methoxy]-6-oxo-1H-pyridin-3-yl]phenyl]ethanesulfonamide

C26H29F2N3O5S — CID 90019077

About N-[4-(2,4-difluorophenoxy)-3-[2-methyl-4-[(1-methylpyrrolidin-3-yl)methoxy]-6-oxo-1H-pyridin-3-yl]phenyl]ethanesulfonamide

N-[4-(2,4-difluorophenoxy)-3-[2-methyl-4-[(1-methylpyrrolidin-3-yl)methoxy]-6-oxo-1H-pyridin-3-yl]phenyl]ethanesulfonamide (PubChem CID 90019077) has the molecular formula C26H29F2N3O5S and a molecular weight of 533.60 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-[2-methyl-4-[(1-methylpyrrolidin-3-yl)methoxy]-6-oxo-1H-pyridin-3-yl]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-(2,4-difluorophenoxy)-3-[2-methyl-4-[(1-methylpyrrolidin-3-yl)methoxy]-6-oxo-1H-pyridin-3-yl]phenyl]ethanesulfonamide
• PubChem CID: 90019077
• Molecular Formula: C26H29F2N3O5S
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.18
• IUPAC Name: N-[4-(2,4-difluorophenoxy)-3-[2-methyl-4-[(1-methylpyrrolidin-3-yl)methoxy]-6-oxo-1H-pyridin-3-yl]phenyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2c(OCC3CCN(C)C3)cc(=O)[nH]c2C)c1
• InChI: InChI=1S/C26H29F2N3O5S/c1-4-37(33,34)30-19-6-8-22(36-23-7-5-18(27)11-21(23)28)20(12-19)26-16(2)29-25(32)13-24(26)35-15-17-9-10-31(3)14-17/h5-8,11-13,17,30H,4,9-10,14-15H2,1-3H3,(H,29,32)
• InChIKey: AIKPNQSPRHNEIG-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 100.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-[2-methyl-4-[(1-methylpyrrolidin-3-yl)methoxy]-6-oxo-1H-pyridin-3-yl]phenyl]ethanesulfonamide?

The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-[2-methyl-4-[(1-methylpyrrolidin-3-yl)methoxy]-6-oxo-1H-pyridin-3-yl]phenyl]ethanesulfonamide (CID 90019077) is N-[4-(2,4-difluorophenoxy)-3-[2-methyl-4-[(1-methylpyrrolidin-3-yl)methoxy]-6-oxo-1H-pyridin-3-yl]phenyl]ethanesulfonamide.

What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-[2-methyl-4-[(1-methylpyrrolidin-3-yl)methoxy]-6-oxo-1H-pyridin-3-yl]phenyl]ethanesulfonamide?

The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-[2-methyl-4-[(1-methylpyrrolidin-3-yl)methoxy]-6-oxo-1H-pyridin-3-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2c(OCC3CCN(C)C3)cc(=O)[nH]c2C)c1.

What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-[2-methyl-4-[(1-methylpyrrolidin-3-yl)methoxy]-6-oxo-1H-pyridin-3-yl]phenyl]ethanesulfonamide?

The InChIKey is AIKPNQSPRHNEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O5S/c1-4-37(33,34)30-19-6-8-22(36-23-7-5-18(27)11-21(23)28)20(12-19)26-16(2)29-25(32)13-24(26)35-15-17-9-10-31(3)14-17/h5-8,11-13,17,30H,4,9-10,14-15H2,1-3H3,(H,29,32).

What are the key properties of N-[4-(2,4-difluorophenoxy)-3-[2-methyl-4-[(1-methylpyrrolidin-3-yl)methoxy]-6-oxo-1H-pyridin-3-yl]phenyl]ethanesulfonamide?

N-[4-(2,4-difluorophenoxy)-3-[2-methyl-4-[(1-methylpyrrolidin-3-yl)methoxy]-6-oxo-1H-pyridin-3-yl]phenyl]ethanesulfonamide has a molecular weight of 533.60 g/mol, XLogP of 4.51, 9 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-methyl-4-[(1-methylpyrrolidin-3-yl)methoxy]-6-oxo-1H-pyridin-3-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 90019077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).