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

C34H32F2N4O4S — CID 157116891

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

1-[1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone (PubChem CID 157116891) has the molecular formula C34H32F2N4O4S and a molecular weight of 630.72 g/mol. Its IUPAC name is 1-[1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
• PubChem CID: 157116891
• Molecular Formula: C34H32F2N4O4S
• Molecular Weight: 630.72 g/mol
• Exact Mass: 630.21
• IUPAC Name: 1-[1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
• SMILES: COCCNCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(F)cc6)CC5)cc4F)c3s2)n1C
• InChI: InChI=1S/C34H32F2N4O4S/c1-40-24(19-37-13-14-43-2)20-39-33(40)29-18-26-32(45-29)28(9-12-38-26)44-27-8-5-22(15-25(27)36)17-31(42)34(10-11-34)30(41)16-21-3-6-23(35)7-4-21/h3-9,12,15,18,20,37H,10-11,13-14,16-17,19H2,1-2H3
• InChIKey: AHMXSBUVCCLKBS-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.72
LogP ≤ 5	6.21
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 1-[1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

The IUPAC name of 1-[1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone (CID 157116891) is 1-[1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone.

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

The canonical SMILES for 1-[1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone is COCCNCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(F)cc6)CC5)cc4F)c3s2)n1C.

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

The InChIKey is AHMXSBUVCCLKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N4O4S/c1-40-24(19-37-13-14-43-2)20-39-33(40)29-18-26-32(45-29)28(9-12-38-26)44-27-8-5-22(15-25(27)36)17-31(42)34(10-11-34)30(41)16-21-3-6-23(35)7-4-21/h3-9,12,15,18,20,37H,10-11,13-14,16-17,19H2,1-2H3.

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

1-[1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone has a molecular weight of 630.72 g/mol, XLogP of 6.21, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 157116891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).