1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

C27H26FN5O4S — CID 126612694

About 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 126612694) has the molecular formula C27H26FN5O4S and a molecular weight of 535.60 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 126612694
• Molecular Formula: C27H26FN5O4S
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.17
• IUPAC Name: 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• SMILES: COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(N)=O)CC5)cc4F)c3s2)nc1
• InChI: InChI=1S/C27H26FN5O4S/c1-36-11-10-30-14-16-2-4-19(32-15-16)23-13-20-24(38-23)22(6-9-31-20)37-21-5-3-17(12-18(21)28)33-26(35)27(7-8-27)25(29)34/h2-6,9,12-13,15,30H,7-8,10-11,14H2,1H3,(H2,29,34)(H,33,35)
• InChIKey: UPEZUWYICPAWOC-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 128.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 126612694) is 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(N)=O)CC5)cc4F)c3s2)nc1.

What is the InChIKey of 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is UPEZUWYICPAWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4S/c1-36-11-10-30-14-16-2-4-19(32-15-16)23-13-20-24(38-23)22(6-9-31-20)37-21-5-3-17(12-18(21)28)33-26(35)27(7-8-27)25(29)34/h2-6,9,12-13,15,30H,7-8,10-11,14H2,1H3,(H2,29,34)(H,33,35).

What are the key properties of 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 535.60 g/mol, XLogP of 4.23, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 126612694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).