6-fluoro-N-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine

C22H18F4N2O2S — CID 126668531

About 6-fluoro-N-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine

6-fluoro-N-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine (PubChem CID 126668531) has the molecular formula C22H18F4N2O2S and a molecular weight of 450.46 g/mol. Its IUPAC name is 6-fluoro-N-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 6-fluoro-N-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine
• PubChem CID: 126668531
• Molecular Formula: C22H18F4N2O2S
• Molecular Weight: 450.46 g/mol
• Exact Mass: 450.10
• IUPAC Name: 6-fluoro-N-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine
• SMILES: COc1cc(C(F)(F)F)ccc1C1CCOc2cc(SNc3cccc(F)n3)ccc21
• InChI: InChI=1S/C22H18F4N2O2S/c1-29-18-11-13(22(24,25)26)5-7-16(18)15-9-10-30-19-12-14(6-8-17(15)19)31-28-21-4-2-3-20(23)27-21/h2-8,11-12,15H,9-10H2,1H3,(H,27,28)
• InChIKey: AOZHPCMBJRPIET-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 43.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.46
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine?

The IUPAC name of 6-fluoro-N-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine (CID 126668531) is 6-fluoro-N-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine.

What is the SMILES notation for 6-fluoro-N-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine?

The canonical SMILES for 6-fluoro-N-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine is COc1cc(C(F)(F)F)ccc1C1CCOc2cc(SNc3cccc(F)n3)ccc21.

What is the InChIKey of 6-fluoro-N-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine?

The InChIKey is AOZHPCMBJRPIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N2O2S/c1-29-18-11-13(22(24,25)26)5-7-16(18)15-9-10-30-19-12-14(6-8-17(15)19)31-28-21-4-2-3-20(23)27-21/h2-8,11-12,15H,9-10H2,1H3,(H,27,28).

What are the key properties of 6-fluoro-N-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine?

6-fluoro-N-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine has a molecular weight of 450.46 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-N-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyridin-2-amine is sourced from PubChem (CID 126668531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).