1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide

C25H20ClF2N5O3S — CID 145149280

About 1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide

1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide (PubChem CID 145149280) has the molecular formula C25H20ClF2N5O3S and a molecular weight of 543.98 g/mol. Its IUPAC name is 1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide.

Molecular Properties

• Compound Name: 1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide
• PubChem CID: 145149280
• Molecular Formula: C25H20ClF2N5O3S
• Molecular Weight: 543.98 g/mol
• Exact Mass: 543.09
• IUPAC Name: 1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide
• SMILES: COc1cc(-c2cc(F)cc(Cl)c2)c(F)cc1-n1c2c(ccc1=O)CN(S(=O)Nc1ncccn1)CC2
• InChI: InChI=1S/C25H20ClF2N5O3S/c1-36-23-12-19(16-9-17(26)11-18(27)10-16)20(28)13-22(23)33-21-5-8-32(14-15(21)3-4-24(33)34)37(35)31-25-29-6-2-7-30-25/h2-4,6-7,9-13H,5,8,14H2,1H3,(H,29,30,31)
• InChIKey: AXNUJIWOILAASW-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.98
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide?

The IUPAC name of 1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide (CID 145149280) is 1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide.

What is the SMILES notation for 1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide?

The canonical SMILES for 1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide is COc1cc(-c2cc(F)cc(Cl)c2)c(F)cc1-n1c2c(ccc1=O)CN(S(=O)Nc1ncccn1)CC2.

What is the InChIKey of 1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide?

The InChIKey is AXNUJIWOILAASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2N5O3S/c1-36-23-12-19(16-9-17(26)11-18(27)10-16)20(28)13-22(23)33-21-5-8-32(14-15(21)3-4-24(33)34)37(35)31-25-29-6-2-7-30-25/h2-4,6-7,9-13H,5,8,14H2,1H3,(H,29,30,31).

What are the key properties of 1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide?

1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide has a molecular weight of 543.98 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide is sourced from PubChem (CID 145149280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).