1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

C36H41FN4O6S — CID 58474860

About 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (PubChem CID 58474860) has the molecular formula C36H41FN4O6S and a molecular weight of 676.81 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
• PubChem CID: 58474860
• Molecular Formula: C36H41FN4O6S
• Molecular Weight: 676.81 g/mol
• Exact Mass: 676.27
• IUPAC Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
• SMILES: COCCOCCOCC(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1
• InChI: InChI=1S/C36H41FN4O6S/c1-44-14-15-45-16-17-46-24-35(43)41-12-10-40(11-13-41)23-27-4-6-30(39-22-27)34-21-31-36(48-34)33(8-9-38-31)47-32-7-5-26(20-29(32)37)19-28(42)18-25-2-3-25/h4-9,20-22,25H,2-3,10-19,23-24H2,1H3
• InChIKey: LTOHAOASTPQWGL-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 103.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.81
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?

The IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (CID 58474860) is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

What is the SMILES notation for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?

The canonical SMILES for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is COCCOCCOCC(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.

What is the InChIKey of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?

The InChIKey is LTOHAOASTPQWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN4O6S/c1-44-14-15-45-16-17-46-24-35(43)41-12-10-40(11-13-41)23-27-4-6-30(39-22-27)34-21-31-36(48-34)33(8-9-38-31)47-32-7-5-26(20-29(32)37)19-28(42)18-25-2-3-25/h4-9,20-22,25H,2-3,10-19,23-24H2,1H3.

What are the key properties of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?

1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one has a molecular weight of 676.81 g/mol, XLogP of 5.53, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is sourced from PubChem (CID 58474860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).