1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide

C26H21F4N5O3S — CID 145149331

About 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide

1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide (PubChem CID 145149331) has the molecular formula C26H21F4N5O3S and a molecular weight of 559.55 g/mol. Its IUPAC name is 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide.

Molecular Properties

• Compound Name: 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide
• PubChem CID: 145149331
• Molecular Formula: C26H21F4N5O3S
• Molecular Weight: 559.55 g/mol
• Exact Mass: 559.13
• IUPAC Name: 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide
• SMILES: COc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1-n1c2c(ccc1=O)CN(S(=O)Nc1cccnn1)CC2
• InChI: InChI=1S/C26H21F4N5O3S/c1-38-23-13-19(16-4-2-5-18(12-16)26(28,29)30)20(27)14-22(23)35-21-9-11-34(15-17(21)7-8-25(35)36)39(37)33-24-6-3-10-31-32-24/h2-8,10,12-14H,9,11,15H2,1H3,(H,32,33)
• InChIKey: WOFWKYLYTCZSNY-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.55
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide?

The IUPAC name of 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide (CID 145149331) is 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide.

What is the SMILES notation for 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide?

The canonical SMILES for 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide is COc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1-n1c2c(ccc1=O)CN(S(=O)Nc1cccnn1)CC2.

What is the InChIKey of 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide?

The InChIKey is WOFWKYLYTCZSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N5O3S/c1-38-23-13-19(16-4-2-5-18(12-16)26(28,29)30)20(27)14-22(23)35-21-9-11-34(15-17(21)7-8-25(35)36)39(37)33-24-6-3-10-31-32-24/h2-8,10,12-14H,9,11,15H2,1H3,(H,32,33).

What are the key properties of 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide?

1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide has a molecular weight of 559.55 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide is sourced from PubChem (CID 145149331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).