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

C29H24FN5O3S — CID 44564592

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

N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 44564592) has the molecular formula C29H24FN5O3S and a molecular weight of 541.61 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide
• PubChem CID: 44564592
• Molecular Formula: C29H24FN5O3S
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.16
• IUPAC Name: N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide
• SMILES: Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C)CCN(c6ccccc6)C5=O)cc4F)c3s2)c1
• InChI: InChI=1S/C29H24FN5O3S/c1-29(11-13-35(28(29)37)19-6-4-3-5-7-19)27(36)33-18-8-9-23(20(30)14-18)38-24-10-12-31-21-15-25(39-26(21)24)22-16-34(2)17-32-22/h3-10,12,14-17H,11,13H2,1-2H3,(H,33,36)
• InChIKey: GSESNHFRHOZYJR-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	6.01
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-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide?

The IUPAC name of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide (CID 44564592) is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-methyl-2-oxo-1-phenylpyrrolidine-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]-3-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide is Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C)CCN(c6ccccc6)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]-3-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide?

The InChIKey is GSESNHFRHOZYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O3S/c1-29(11-13-35(28(29)37)19-6-4-3-5-7-19)27(36)33-18-8-9-23(20(30)14-18)38-24-10-12-31-21-15-25(39-26(21)24)22-16-34(2)17-32-22/h3-10,12,14-17H,11,13H2,1-2H3,(H,33,36).

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

N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 541.61 g/mol, XLogP of 6.01, 6 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-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 44564592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).