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

C32H27F4N3O2S — CID 148533753

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

1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 148533753) has the molecular formula C32H27F4N3O2S and a molecular weight of 593.65 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
• PubChem CID: 148533753
• Molecular Formula: C32H27F4N3O2S
• Molecular Weight: 593.65 g/mol
• Exact Mass: 593.18
• IUPAC Name: 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
• SMILES: CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(C(F)(F)F)c5)cc4F)c3s2)nc1
• InChI: InChI=1S/C32H27F4N3O2S/c1-2-11-37-18-22-6-8-26(39-19-22)30-17-27-31(42-30)29(10-12-38-27)41-28-9-7-21(16-25(28)33)15-24(40)14-20-4-3-5-23(13-20)32(34,35)36/h3-10,12-13,16-17,19,37H,2,11,14-15,18H2,1H3
• InChIKey: MQUASNZSJOYJNM-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.65
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?

The IUPAC name of 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one (CID 148533753) is 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one.

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

The canonical SMILES for 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one is CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(C(F)(F)F)c5)cc4F)c3s2)nc1.

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

The InChIKey is MQUASNZSJOYJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F4N3O2S/c1-2-11-37-18-22-6-8-26(39-19-22)30-17-27-31(42-30)29(10-12-38-27)41-28-9-7-21(16-25(28)33)15-24(40)14-20-4-3-5-23(13-20)32(34,35)36/h3-10,12-13,16-17,19,37H,2,11,14-15,18H2,1H3.

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

1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 593.65 g/mol, XLogP of 8.16, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 148533753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).