N-[3-fluoro-4-[2-[4-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide

C39H41FN6O3S — CID 58790239

About N-[3-fluoro-4-[2-[4-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide

N-[3-fluoro-4-[2-[4-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 58790239) has the molecular formula C39H41FN6O3S and a molecular weight of 692.86 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-[4-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[2-[4-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
• PubChem CID: 58790239
• Molecular Formula: C39H41FN6O3S
• Molecular Weight: 692.86 g/mol
• Exact Mass: 692.29
• IUPAC Name: N-[3-fluoro-4-[2-[4-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
• SMILES: CN1CCN(CCN(C)Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)C6CCN(c7ccccc7)C6=O)cc5F)c4s3)cc2)CC1
• InChI: InChI=1S/C39H41FN6O3S/c1-43-18-21-45(22-19-43)23-20-44(2)26-27-8-10-28(11-9-27)36-25-33-37(50-36)35(14-16-41-33)49-34-13-12-29(24-32(34)40)42-38(47)31-15-17-46(39(31)48)30-6-4-3-5-7-30/h3-14,16,24-25,31H,15,17-23,26H2,1-2H3,(H,42,47)
• InChIKey: UXQKTXJSRAANGJ-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 81.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.86
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[2-[4-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide?

The IUPAC name of N-[3-fluoro-4-[2-[4-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide (CID 58790239) is N-[3-fluoro-4-[2-[4-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[2-[4-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[2-[4-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide is CN1CCN(CCN(C)Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)C6CCN(c7ccccc7)C6=O)cc5F)c4s3)cc2)CC1.

What is the InChIKey of N-[3-fluoro-4-[2-[4-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide?

The InChIKey is UXQKTXJSRAANGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41FN6O3S/c1-43-18-21-45(22-19-43)23-20-44(2)26-27-8-10-28(11-9-27)36-25-33-37(50-36)35(14-16-41-33)49-34-13-12-29(24-32(34)40)42-38(47)31-15-17-46(39(31)48)30-6-4-3-5-7-30/h3-14,16,24-25,31H,15,17-23,26H2,1-2H3,(H,42,47).

What are the key properties of N-[3-fluoro-4-[2-[4-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide?

N-[3-fluoro-4-[2-[4-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 692.86 g/mol, XLogP of 6.57, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[2-[4-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 58790239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).