4-ethoxy-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C37H31F4N5O5S — CID 139511689

About 4-ethoxy-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

4-ethoxy-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 139511689) has the molecular formula C37H31F4N5O5S and a molecular weight of 733.74 g/mol. Its IUPAC name is 4-ethoxy-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-ethoxy-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 139511689
• Molecular Formula: C37H31F4N5O5S
• Molecular Weight: 733.74 g/mol
• Exact Mass: 733.20
• IUPAC Name: 4-ethoxy-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• SMILES: CCOc1ccn(-c2ccc(C(F)(F)F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(CNCCOC)cn4)sc23)c(F)c1
• InChI: InChI=1S/C37H31F4N5O5S/c1-3-50-30-13-16-46(25-8-5-23(6-9-25)37(39,40)41)36(48)33(30)35(47)45-24-7-11-29(26(38)18-24)51-31-12-14-43-28-19-32(52-34(28)31)27-10-4-22(21-44-27)20-42-15-17-49-2/h4-14,16,18-19,21,42H,3,15,17,20H2,1-2H3,(H,45,47)
• InChIKey: IFVPBWODUQOFBX-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 116.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.74
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
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 4-ethoxy-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The IUPAC name of 4-ethoxy-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 139511689) is 4-ethoxy-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 4-ethoxy-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 4-ethoxy-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CCOc1ccn(-c2ccc(C(F)(F)F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(CNCCOC)cn4)sc23)c(F)c1.

What is the InChIKey of 4-ethoxy-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The InChIKey is IFVPBWODUQOFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F4N5O5S/c1-3-50-30-13-16-46(25-8-5-23(6-9-25)37(39,40)41)36(48)33(30)35(47)45-24-7-11-29(26(38)18-24)51-31-12-14-43-28-19-32(52-34(28)31)27-10-4-22(21-44-27)20-42-15-17-49-2/h4-14,16,18-19,21,42H,3,15,17,20H2,1-2H3,(H,45,47).

What are the key properties of 4-ethoxy-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

4-ethoxy-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 733.74 g/mol, XLogP of 7.85, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 139511689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).