N-[3-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-fluoro-1-methylpyrrolo[3,2-c]pyridin-4-yl]-1,1-diphenylmethanimine

C37H24F4N4 — CID 134189365

About N-[3-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-fluoro-1-methylpyrrolo[3,2-c]pyridin-4-yl]-1,1-diphenylmethanimine

N-[3-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-fluoro-1-methylpyrrolo[3,2-c]pyridin-4-yl]-1,1-diphenylmethanimine (PubChem CID 134189365) has the molecular formula C37H24F4N4 and a molecular weight of 600.62 g/mol. Its IUPAC name is N-[3-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-fluoro-1-methylpyrrolo[3,2-c]pyridin-4-yl]-1,1-diphenylmethanimine.

Molecular Properties

• Compound Name: N-[3-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-fluoro-1-methylpyrrolo[3,2-c]pyridin-4-yl]-1,1-diphenylmethanimine
• PubChem CID: 134189365
• Molecular Formula: C37H24F4N4
• Molecular Weight: 600.62 g/mol
• Exact Mass: 600.19
• IUPAC Name: N-[3-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-fluoro-1-methylpyrrolo[3,2-c]pyridin-4-yl]-1,1-diphenylmethanimine
• SMILES: Cn1cc(-c2ccc3cc(Cc4cc(F)cc(F)c4)ncc3c2F)c2c(N=C(c3ccccc3)c3ccccc3)ncc(F)c21
• InChI: InChI=1S/C37H24F4N4/c1-45-21-31(29-13-12-25-17-28(42-19-30(25)34(29)41)16-22-14-26(38)18-27(39)15-22)33-36(45)32(40)20-43-37(33)44-35(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,17-21H,16H2,1H3
• InChIKey: JGLSCYOQFJDERV-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 43.07 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.62
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-fluoro-1-methylpyrrolo[3,2-c]pyridin-4-yl]-1,1-diphenylmethanimine?

The IUPAC name of N-[3-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-fluoro-1-methylpyrrolo[3,2-c]pyridin-4-yl]-1,1-diphenylmethanimine (CID 134189365) is N-[3-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-fluoro-1-methylpyrrolo[3,2-c]pyridin-4-yl]-1,1-diphenylmethanimine.

What is the SMILES notation for N-[3-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-fluoro-1-methylpyrrolo[3,2-c]pyridin-4-yl]-1,1-diphenylmethanimine?

The canonical SMILES for N-[3-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-fluoro-1-methylpyrrolo[3,2-c]pyridin-4-yl]-1,1-diphenylmethanimine is Cn1cc(-c2ccc3cc(Cc4cc(F)cc(F)c4)ncc3c2F)c2c(N=C(c3ccccc3)c3ccccc3)ncc(F)c21.

What is the InChIKey of N-[3-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-fluoro-1-methylpyrrolo[3,2-c]pyridin-4-yl]-1,1-diphenylmethanimine?

The InChIKey is JGLSCYOQFJDERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24F4N4/c1-45-21-31(29-13-12-25-17-28(42-19-30(25)34(29)41)16-22-14-26(38)18-27(39)15-22)33-36(45)32(40)20-43-37(33)44-35(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,17-21H,16H2,1H3.

What are the key properties of N-[3-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-fluoro-1-methylpyrrolo[3,2-c]pyridin-4-yl]-1,1-diphenylmethanimine?

N-[3-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-fluoro-1-methylpyrrolo[3,2-c]pyridin-4-yl]-1,1-diphenylmethanimine has a molecular weight of 600.62 g/mol, XLogP of 9.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-fluoro-1-methylpyrrolo[3,2-c]pyridin-4-yl]-1,1-diphenylmethanimine is sourced from PubChem (CID 134189365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).