1-N'-[3-fluoro-4-[2-[4-[[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C38H38F2N4O6S — CID 67048360

About 1-N'-[3-fluoro-4-[2-[4-[[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[2-[4-[[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 67048360) has the molecular formula C38H38F2N4O6S and a molecular weight of 716.81 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[2-[4-[[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[2-[4-[[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 67048360
• Molecular Formula: C38H38F2N4O6S
• Molecular Weight: 716.81 g/mol
• Exact Mass: 716.25
• IUPAC Name: 1-N'-[3-fluoro-4-[2-[4-[[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COCCOCCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(N(C(=O)C5(C(N)=O)CC5)c5ccc(F)cc5)cc4F)c3s2)cc1
• InChI: InChI=1S/C38H38F2N4O6S/c1-47-18-19-49-21-20-48-17-16-42-24-25-2-4-26(5-3-25)34-23-31-35(51-34)33(12-15-43-31)50-32-11-10-29(22-30(32)40)44(28-8-6-27(39)7-9-28)37(46)38(13-14-38)36(41)45/h2-12,15,22-23,42H,13-14,16-21,24H2,1H3,(H2,41,45)
• InChIKey: XDKPRRBDLUOZCG-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 125.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.81
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
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 1-N'-[3-fluoro-4-[2-[4-[[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[2-[4-[[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 67048360) is 1-N'-[3-fluoro-4-[2-[4-[[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[3-fluoro-4-[2-[4-[[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-fluoro-4-[2-[4-[[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COCCOCCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(N(C(=O)C5(C(N)=O)CC5)c5ccc(F)cc5)cc4F)c3s2)cc1.

What is the InChIKey of 1-N'-[3-fluoro-4-[2-[4-[[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is XDKPRRBDLUOZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F2N4O6S/c1-47-18-19-49-21-20-48-17-16-42-24-25-2-4-26(5-3-25)34-23-31-35(51-34)33(12-15-43-31)50-32-11-10-29(22-30(32)40)44(28-8-6-27(39)7-9-28)37(46)38(13-14-38)36(41)45/h2-12,15,22-23,42H,13-14,16-21,24H2,1H3,(H2,41,45).

What are the key properties of 1-N'-[3-fluoro-4-[2-[4-[[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[3-fluoro-4-[2-[4-[[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 716.81 g/mol, XLogP of 6.73, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[2-[4-[[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 67048360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).