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

C40H44FN3O7S — CID 149059541

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

1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (PubChem CID 149059541) has the molecular formula C40H44FN3O7S and a molecular weight of 729.87 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]anilino]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-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
• PubChem CID: 149059541
• Molecular Formula: C40H44FN3O7S
• Molecular Weight: 729.87 g/mol
• Exact Mass: 729.29
• IUPAC Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
• SMILES: COCCOCCOCCOCCOc1cccc(NCc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)c1
• InChI: InChI=1S/C40H44FN3O7S/c1-46-13-14-47-15-16-48-17-18-49-19-20-50-33-4-2-3-31(24-33)43-26-30-7-9-35(44-27-30)39-25-36-40(52-39)38(11-12-42-36)51-37-10-8-29(23-34(37)41)22-32(45)21-28-5-6-28/h2-4,7-12,23-25,27-28,43H,5-6,13-22,26H2,1H3
• InChIKey: QLMOHRJXFCUALF-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 110.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.87
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]anilino]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-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (CID 149059541) is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]anilino]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-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]anilino]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-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is COCCOCCOCCOCCOc1cccc(NCc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)c1.

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

The InChIKey is QLMOHRJXFCUALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44FN3O7S/c1-46-13-14-47-15-16-48-17-18-49-19-20-50-33-4-2-3-31(24-33)43-26-30-7-9-35(44-27-30)39-25-36-40(52-39)38(11-12-42-36)51-37-10-8-29(23-34(37)41)22-32(45)21-28-5-6-28/h2-4,7-12,23-25,27-28,43H,5-6,13-22,26H2,1H3.

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

1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one has a molecular weight of 729.87 g/mol, XLogP of 7.89, 23 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is sourced from PubChem (CID 149059541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).