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

C30H26FN5O3S — CID 44565222

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

N-[3-fluoro-4-[2-(1-propan-2-ylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 44565222) has the molecular formula C30H26FN5O3S and a molecular weight of 555.64 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-(1-propan-2-ylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[2-(1-propan-2-ylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
• PubChem CID: 44565222
• Molecular Formula: C30H26FN5O3S
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.17
• IUPAC Name: N-[3-fluoro-4-[2-(1-propan-2-ylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
• SMILES: CC(C)n1cnc(-c2cc3nccc(Oc4ccc(NC(=O)C5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1
• InChI: InChI=1S/C30H26FN5O3S/c1-18(2)35-16-24(33-17-35)27-15-23-28(40-27)26(10-12-32-23)39-25-9-8-19(14-22(25)31)34-29(37)21-11-13-36(30(21)38)20-6-4-3-5-7-20/h3-10,12,14-18,21H,11,13H2,1-2H3,(H,34,37)
• InChIKey: CVGZRGTXRASJJB-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-propan-2-ylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide?

The IUPAC name of N-[3-fluoro-4-[2-(1-propan-2-ylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide (CID 44565222) is N-[3-fluoro-4-[2-(1-propan-2-ylimidazol-4-yl)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-(1-propan-2-ylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[2-(1-propan-2-ylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide is CC(C)n1cnc(-c2cc3nccc(Oc4ccc(NC(=O)C5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1.

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

The InChIKey is CVGZRGTXRASJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O3S/c1-18(2)35-16-24(33-17-35)27-15-23-28(40-27)26(10-12-32-23)39-25-9-8-19(14-22(25)31)34-29(37)21-11-13-36(30(21)38)20-6-4-3-5-7-20/h3-10,12,14-18,21H,11,13H2,1-2H3,(H,34,37).

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

N-[3-fluoro-4-[2-(1-propan-2-ylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 555.64 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[2-(1-propan-2-ylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 44565222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).