8-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanyl-2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-naphthalen-1-one

C28H23F4N3O2S — CID 131992818

About 8-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanyl-2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-naphthalen-1-one

8-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanyl-2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 131992818) has the molecular formula C28H23F4N3O2S and a molecular weight of 541.57 g/mol. Its IUPAC name is 8-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanyl-2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

• Compound Name: 8-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanyl-2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-naphthalen-1-one
• PubChem CID: 131992818
• Molecular Formula: C28H23F4N3O2S
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.14
• IUPAC Name: 8-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanyl-2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-naphthalen-1-one
• SMILES: Cn1cc(-c2ccc(CC3CCc4cccc(Sc5ccc(C(O)C(F)(F)F)cc5F)c4C3=O)nc2)cn1
• InChI: InChI=1S/C28H23F4N3O2S/c1-35-15-20(14-34-35)19-7-9-21(33-13-19)11-17-6-5-16-3-2-4-24(25(16)26(17)36)38-23-10-8-18(12-22(23)29)27(37)28(30,31)32/h2-4,7-10,12-15,17,27,37H,5-6,11H2,1H3
• InChIKey: LIYQYMNOZPEYKS-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanyl-2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-naphthalen-1-one?

The IUPAC name of 8-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanyl-2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-naphthalen-1-one (CID 131992818) is 8-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanyl-2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-naphthalen-1-one.

What is the SMILES notation for 8-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanyl-2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-naphthalen-1-one?

The canonical SMILES for 8-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanyl-2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-naphthalen-1-one is Cn1cc(-c2ccc(CC3CCc4cccc(Sc5ccc(C(O)C(F)(F)F)cc5F)c4C3=O)nc2)cn1.

What is the InChIKey of 8-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanyl-2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-naphthalen-1-one?

The InChIKey is LIYQYMNOZPEYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N3O2S/c1-35-15-20(14-34-35)19-7-9-21(33-13-19)11-17-6-5-16-3-2-4-24(25(16)26(17)36)38-23-10-8-18(12-22(23)29)27(37)28(30,31)32/h2-4,7-10,12-15,17,27,37H,5-6,11H2,1H3.

What are the key properties of 8-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanyl-2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-naphthalen-1-one?

8-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanyl-2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 541.57 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanyl-2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 131992818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).