N-[(2,4-difluorophenyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide

C26H20F2N4O3S — CID 25013841

About N-[(2,4-difluorophenyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide

N-[(2,4-difluorophenyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide (PubChem CID 25013841) has the molecular formula C26H20F2N4O3S and a molecular weight of 506.53 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(2,4-difluorophenyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
• PubChem CID: 25013841
• Molecular Formula: C26H20F2N4O3S
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.12
• IUPAC Name: N-[(2,4-difluorophenyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
• SMILES: Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccc(F)cc5F)cc4c(=O)c3c2)cn1
• InChI: InChI=1S/C26H20F2N4O3S/c1-32-14-20(12-30-32)19-9-23-25(29-11-19)7-5-17-3-2-16(8-22(17)26(23)33)15-36(34,35)31-13-18-4-6-21(27)10-24(18)28/h2-12,14,31H,13,15H2,1H3
• InChIKey: XUAMHBUZXXVHOS-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 93.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?

The IUPAC name of N-[(2,4-difluorophenyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide (CID 25013841) is N-[(2,4-difluorophenyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide.

What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?

The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide is Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccc(F)cc5F)cc4c(=O)c3c2)cn1.

What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?

The InChIKey is XUAMHBUZXXVHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N4O3S/c1-32-14-20(12-30-32)19-9-23-25(29-11-19)7-5-17-3-2-16(8-22(17)26(23)33)15-36(34,35)31-13-18-4-6-21(27)10-24(18)28/h2-12,14,31H,13,15H2,1H3.

What are the key properties of N-[(2,4-difluorophenyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?

N-[(2,4-difluorophenyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide has a molecular weight of 506.53 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-difluorophenyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide is sourced from PubChem (CID 25013841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).