2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]ethanone

C39H39F2N3O5S — CID 58207786

About 2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]ethanone

2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]ethanone (PubChem CID 58207786) has the molecular formula C39H39F2N3O5S and a molecular weight of 699.82 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]ethanone.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]ethanone
• PubChem CID: 58207786
• Molecular Formula: C39H39F2N3O5S
• Molecular Weight: 699.82 g/mol
• Exact Mass: 699.26
• IUPAC Name: 2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]ethanone
• SMILES: CCCOCCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(F)cc6)CC5)cc4F)c3s2)nc1
• InChI: InChI=1S/C39H39F2N3O5S/c1-2-16-47-18-19-48-17-15-42-24-28-5-9-31(44-25-28)35-23-32-38(50-35)34(11-14-43-32)49-33-10-6-27(20-30(33)41)22-37(46)39(12-13-39)36(45)21-26-3-7-29(40)8-4-26/h3-11,14,20,23,25,42H,2,12-13,15-19,21-22,24H2,1H3
• InChIKey: MZBPZJNAQAMCOK-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 99.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.82
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]ethanone?

The IUPAC name of 2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]ethanone (CID 58207786) is 2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]ethanone.

What is the SMILES notation for 2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]ethanone?

The canonical SMILES for 2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]ethanone is CCCOCCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(F)cc6)CC5)cc4F)c3s2)nc1.

What is the InChIKey of 2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]ethanone?

The InChIKey is MZBPZJNAQAMCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F2N3O5S/c1-2-16-47-18-19-48-17-15-42-24-28-5-9-31(44-25-28)35-23-32-38(50-35)34(11-14-43-32)49-33-10-6-27(20-30(33)41)22-37(46)39(12-13-39)36(45)21-26-3-7-29(40)8-4-26/h3-11,14,20,23,25,42H,2,12-13,15-19,21-22,24H2,1H3.

What are the key properties of 2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]ethanone?

2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]ethanone has a molecular weight of 699.82 g/mol, XLogP of 7.67, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]ethanone is sourced from PubChem (CID 58207786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).