1-(difluoromethyl)-3-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]-5-(4-fluorophenyl)-6-methylpyridazin-4-one

C30H22F4N4O5 — CID 167639336

About 1-(difluoromethyl)-3-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]-5-(4-fluorophenyl)-6-methylpyridazin-4-one

1-(difluoromethyl)-3-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]-5-(4-fluorophenyl)-6-methylpyridazin-4-one (PubChem CID 167639336) has the molecular formula C30H22F4N4O5 and a molecular weight of 594.52 g/mol. Its IUPAC name is 1-(difluoromethyl)-3-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]-5-(4-fluorophenyl)-6-methylpyridazin-4-one.

Molecular Properties

• Compound Name: 1-(difluoromethyl)-3-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]-5-(4-fluorophenyl)-6-methylpyridazin-4-one
• PubChem CID: 167639336
• Molecular Formula: C30H22F4N4O5
• Molecular Weight: 594.52 g/mol
• Exact Mass: 594.15
• IUPAC Name: 1-(difluoromethyl)-3-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]-5-(4-fluorophenyl)-6-methylpyridazin-4-one
• SMILES: COc1cc2nccc(Oc3ccc(CC(=O)c4nn(C(F)F)c(C)c(-c5ccc(F)cc5)c4=O)cc3F)c2nc1OC
• InChI: InChI=1S/C30H22F4N4O5/c1-15-25(17-5-7-18(31)8-6-17)28(40)27(37-38(15)30(33)34)21(39)13-16-4-9-22(19(32)12-16)43-23-10-11-35-20-14-24(41-2)29(42-3)36-26(20)23/h4-12,14,30H,13H2,1-3H3
• InChIKey: OYAYJBWWTRZMQV-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 105.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.52
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]-5-(4-fluorophenyl)-6-methylpyridazin-4-one?

The IUPAC name of 1-(difluoromethyl)-3-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]-5-(4-fluorophenyl)-6-methylpyridazin-4-one (CID 167639336) is 1-(difluoromethyl)-3-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]-5-(4-fluorophenyl)-6-methylpyridazin-4-one.

What is the SMILES notation for 1-(difluoromethyl)-3-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]-5-(4-fluorophenyl)-6-methylpyridazin-4-one?

The canonical SMILES for 1-(difluoromethyl)-3-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]-5-(4-fluorophenyl)-6-methylpyridazin-4-one is COc1cc2nccc(Oc3ccc(CC(=O)c4nn(C(F)F)c(C)c(-c5ccc(F)cc5)c4=O)cc3F)c2nc1OC.

What is the InChIKey of 1-(difluoromethyl)-3-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]-5-(4-fluorophenyl)-6-methylpyridazin-4-one?

The InChIKey is OYAYJBWWTRZMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F4N4O5/c1-15-25(17-5-7-18(31)8-6-17)28(40)27(37-38(15)30(33)34)21(39)13-16-4-9-22(19(32)12-16)43-23-10-11-35-20-14-24(41-2)29(42-3)36-26(20)23/h4-12,14,30H,13H2,1-3H3.

What are the key properties of 1-(difluoromethyl)-3-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]-5-(4-fluorophenyl)-6-methylpyridazin-4-one?

1-(difluoromethyl)-3-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]-5-(4-fluorophenyl)-6-methylpyridazin-4-one has a molecular weight of 594.52 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(difluoromethyl)-3-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]-5-(4-fluorophenyl)-6-methylpyridazin-4-one is sourced from PubChem (CID 167639336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).