1-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one

C36H34F5N3O4S — CID 58207682

About 1-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one

1-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 58207682) has the molecular formula C36H34F5N3O4S and a molecular weight of 699.74 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one
• PubChem CID: 58207682
• Molecular Formula: C36H34F5N3O4S
• Molecular Weight: 699.74 g/mol
• Exact Mass: 699.22
• IUPAC Name: 1-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one
• SMILES: CCCOCCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cc(C(F)(F)F)ccc5F)cc4F)c3s2)nc1
• InChI: InChI=1S/C36H34F5N3O4S/c1-2-12-46-14-15-47-13-11-42-21-24-3-7-30(44-22-24)34-20-31-35(49-34)33(9-10-43-31)48-32-8-4-23(17-29(32)38)16-27(45)19-25-18-26(36(39,40)41)5-6-28(25)37/h3-10,17-18,20,22,42H,2,11-16,19,21H2,1H3
• InChIKey: SBKVAQHEZAUUFZ-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 82.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.74
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one?

The IUPAC name of 1-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one (CID 58207682) is 1-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one.

What is the SMILES notation for 1-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one?

The canonical SMILES for 1-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one is CCCOCCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cc(C(F)(F)F)ccc5F)cc4F)c3s2)nc1.

What is the InChIKey of 1-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one?

The InChIKey is SBKVAQHEZAUUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F5N3O4S/c1-2-12-46-14-15-47-13-11-42-21-24-3-7-30(44-22-24)34-20-31-35(49-34)33(9-10-43-31)48-32-8-4-23(17-29(32)38)16-27(45)19-25-18-26(36(39,40)41)5-6-28(25)37/h3-10,17-18,20,22,42H,2,11-16,19,21H2,1H3.

What are the key properties of 1-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one?

1-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 699.74 g/mol, XLogP of 8.33, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 58207682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).