N-[(3-fluoro-2-pyridinyl)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

C25H20FN5O3S — CID 25013688

About N-[(3-fluoro-2-pyridinyl)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-[(3-fluoro-2-pyridinyl)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 25013688) has the molecular formula C25H20FN5O3S and a molecular weight of 489.53 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)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-[(3-fluoro-2-pyridinyl)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: 25013688
• Molecular Formula: C25H20FN5O3S
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.13
• IUPAC Name: N-[(3-fluoro-2-pyridinyl)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)NCc5ncccc5F)cc4c(=O)c3c2)cn1
• InChI: InChI=1S/C25H20FN5O3S/c1-31-14-19(12-29-31)18-10-21-23(28-11-18)7-6-17-5-4-16(9-20(17)25(21)32)15-35(33,34)30-13-24-22(26)3-2-8-27-24/h2-12,14,30H,13,15H2,1H3
• InChIKey: JYLLXBTUVIISFF-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 106.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-2-pyridinyl)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-[(3-fluoro-2-pyridinyl)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 25013688) is N-[(3-fluoro-2-pyridinyl)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-[(3-fluoro-2-pyridinyl)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-[(3-fluoro-2-pyridinyl)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)NCc5ncccc5F)cc4c(=O)c3c2)cn1.

What is the InChIKey of N-[(3-fluoro-2-pyridinyl)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 JYLLXBTUVIISFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O3S/c1-31-14-19(12-29-31)18-10-21-23(28-11-18)7-6-17-5-4-16(9-20(17)25(21)32)15-35(33,34)30-13-24-22(26)3-2-8-27-24/h2-12,14,30H,13,15H2,1H3.

What are the key properties of N-[(3-fluoro-2-pyridinyl)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-[(3-fluoro-2-pyridinyl)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 489.53 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluoro-2-pyridinyl)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 25013688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).