1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone

C35H35FN4O3S — CID 158248298

About 1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone

1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone (PubChem CID 158248298) has the molecular formula C35H35FN4O3S and a molecular weight of 610.76 g/mol. Its IUPAC name is 1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone
• PubChem CID: 158248298
• Molecular Formula: C35H35FN4O3S
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.24
• IUPAC Name: 1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone
• SMILES: CCCNCCn1cc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(C)cc6)CC5)cc4F)c3s2)cn1
• InChI: InChI=1S/C35H35FN4O3S/c1-3-13-37-15-16-40-22-26(21-39-40)31-20-28-34(44-31)30(10-14-38-28)43-29-9-8-25(17-27(29)36)19-33(42)35(11-12-35)32(41)18-24-6-4-23(2)5-7-24/h4-10,14,17,20-22,37H,3,11-13,15-16,18-19H2,1-2H3
• InChIKey: SVMDQUCCBAALJM-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
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-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone?

The IUPAC name of 1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone (CID 158248298) is 1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone.

What is the SMILES notation for 1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone?

The canonical SMILES for 1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone is CCCNCCn1cc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(C)cc6)CC5)cc4F)c3s2)cn1.

What is the InChIKey of 1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone?

The InChIKey is SVMDQUCCBAALJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN4O3S/c1-3-13-37-15-16-40-22-26(21-39-40)31-20-28-34(44-31)30(10-14-38-28)43-29-9-8-25(17-27(29)36)19-33(42)35(11-12-35)32(41)18-24-6-4-23(2)5-7-24/h4-10,14,17,20-22,37H,3,11-13,15-16,18-19H2,1-2H3.

What are the key properties of 1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone?

1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone has a molecular weight of 610.76 g/mol, XLogP of 7.10, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 158248298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).