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

C32H28F5N3O3S — CID 58207670

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

1-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 58207670) has the molecular formula C32H28F5N3O3S and a molecular weight of 629.65 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]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-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one
• PubChem CID: 58207670
• Molecular Formula: C32H28F5N3O3S
• Molecular Weight: 629.65 g/mol
• Exact Mass: 629.18
• IUPAC Name: 1-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one
• SMILES: COCCCCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cc(C(F)(F)F)ccc5F)cc4F)c3s2)n1C
• InChI: InChI=1S/C32H28F5N3O3S/c1-40-22(5-3-4-12-42-2)18-39-31(40)29-17-26-30(44-29)28(10-11-38-26)43-27-9-6-19(14-25(27)34)13-23(41)16-20-15-21(32(35,36)37)7-8-24(20)33/h6-11,14-15,17-18H,3-5,12-13,16H2,1-2H3
• InChIKey: YCYJLWDJSHQJTQ-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 66.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.65
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(4-methoxybutyl)-1-methylimidazol-2-yl]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-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one (CID 58207670) is 1-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]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-(4-methoxybutyl)-1-methylimidazol-2-yl]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-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one is COCCCCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cc(C(F)(F)F)ccc5F)cc4F)c3s2)n1C.

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

The InChIKey is YCYJLWDJSHQJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F5N3O3S/c1-40-22(5-3-4-12-42-2)18-39-31(40)29-17-26-30(44-29)28(10-11-38-26)43-27-9-6-19(14-25(27)34)13-23(41)16-20-15-21(32(35,36)37)7-8-24(20)33/h6-11,14-15,17-18H,3-5,12-13,16H2,1-2H3.

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

1-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 629.65 g/mol, XLogP of 8.11, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 58207670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).