6-[[2-fluoro-4-[[3-(4-isocyano-3-methylphenyl)pyrazol-1-yl]methyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C26H20FN5O — CID 158113843

About 6-[[2-fluoro-4-[[3-(4-isocyano-3-methylphenyl)pyrazol-1-yl]methyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

6-[[2-fluoro-4-[[3-(4-isocyano-3-methylphenyl)pyrazol-1-yl]methyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 158113843) has the molecular formula C26H20FN5O and a molecular weight of 437.48 g/mol. Its IUPAC name is 6-[[2-fluoro-4-[[3-(4-isocyano-3-methylphenyl)pyrazol-1-yl]methyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 6-[[2-fluoro-4-[[3-(4-isocyano-3-methylphenyl)pyrazol-1-yl]methyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 158113843
• Molecular Formula: C26H20FN5O
• Molecular Weight: 437.48 g/mol
• Exact Mass: 437.17
• IUPAC Name: 6-[[2-fluoro-4-[[3-(4-isocyano-3-methylphenyl)pyrazol-1-yl]methyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: [C-]#[N+]c1ccc(-c2ccn(Cc3ccc(CN4Cc5ncccc5C4=O)c(F)c3)n2)cc1C
• InChI: InChI=1S/C26H20FN5O/c1-17-12-19(7-8-23(17)28-2)24-9-11-32(30-24)14-18-5-6-20(22(27)13-18)15-31-16-25-21(26(31)33)4-3-10-29-25/h3-13H,14-16H2,1H3
• InChIKey: FQTKTVMODHZJLZ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 55.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.48
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-fluoro-4-[[3-(4-isocyano-3-methylphenyl)pyrazol-1-yl]methyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 6-[[2-fluoro-4-[[3-(4-isocyano-3-methylphenyl)pyrazol-1-yl]methyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 158113843) is 6-[[2-fluoro-4-[[3-(4-isocyano-3-methylphenyl)pyrazol-1-yl]methyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 6-[[2-fluoro-4-[[3-(4-isocyano-3-methylphenyl)pyrazol-1-yl]methyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 6-[[2-fluoro-4-[[3-(4-isocyano-3-methylphenyl)pyrazol-1-yl]methyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is [C-]#[N+]c1ccc(-c2ccn(Cc3ccc(CN4Cc5ncccc5C4=O)c(F)c3)n2)cc1C.

What is the InChIKey of 6-[[2-fluoro-4-[[3-(4-isocyano-3-methylphenyl)pyrazol-1-yl]methyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The InChIKey is FQTKTVMODHZJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O/c1-17-12-19(7-8-23(17)28-2)24-9-11-32(30-24)14-18-5-6-20(22(27)13-18)15-31-16-25-21(26(31)33)4-3-10-29-25/h3-13H,14-16H2,1H3.

What are the key properties of 6-[[2-fluoro-4-[[3-(4-isocyano-3-methylphenyl)pyrazol-1-yl]methyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?

6-[[2-fluoro-4-[[3-(4-isocyano-3-methylphenyl)pyrazol-1-yl]methyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 437.48 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-fluoro-4-[[3-(4-isocyano-3-methylphenyl)pyrazol-1-yl]methyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 158113843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).