N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-pyridin-3-ylpyrrolidine-3-carboxamide

C27H21FN6O3S — CID 58790015

About N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-pyridin-3-ylpyrrolidine-3-carboxamide

N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-pyridin-3-ylpyrrolidine-3-carboxamide (PubChem CID 58790015) has the molecular formula C27H21FN6O3S and a molecular weight of 528.57 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-pyridin-3-ylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-pyridin-3-ylpyrrolidine-3-carboxamide
• PubChem CID: 58790015
• Molecular Formula: C27H21FN6O3S
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.14
• IUPAC Name: N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-pyridin-3-ylpyrrolidine-3-carboxamide
• SMILES: Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)C5CCN(c6cccnc6)C5=O)cc4F)c3s2)c1
• InChI: InChI=1S/C27H21FN6O3S/c1-33-14-21(31-15-33)24-12-20-25(38-24)23(6-9-30-20)37-22-5-4-16(11-19(22)28)32-26(35)18-7-10-34(27(18)36)17-3-2-8-29-13-17/h2-6,8-9,11-15,18H,7,10H2,1H3,(H,32,35)
• InChIKey: DKAUDXZBMJELSK-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	5.01
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-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-pyridin-3-ylpyrrolidine-3-carboxamide?

The IUPAC name of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-pyridin-3-ylpyrrolidine-3-carboxamide (CID 58790015) is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-pyridin-3-ylpyrrolidine-3-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-pyridin-3-ylpyrrolidine-3-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-pyridin-3-ylpyrrolidine-3-carboxamide is Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)C5CCN(c6cccnc6)C5=O)cc4F)c3s2)c1.

What is the InChIKey of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-pyridin-3-ylpyrrolidine-3-carboxamide?

The InChIKey is DKAUDXZBMJELSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN6O3S/c1-33-14-21(31-15-33)24-12-20-25(38-24)23(6-9-30-20)37-22-5-4-16(11-19(22)28)32-26(35)18-7-10-34(27(18)36)17-3-2-8-29-13-17/h2-6,8-9,11-15,18H,7,10H2,1H3,(H,32,35).

What are the key properties of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-pyridin-3-ylpyrrolidine-3-carboxamide?

N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-pyridin-3-ylpyrrolidine-3-carboxamide has a molecular weight of 528.57 g/mol, XLogP of 5.01, 6 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-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-pyridin-3-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 58790015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).