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

C33H31FN6O3S — CID 58790356

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

N-[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 58790356) has the molecular formula C33H31FN6O3S and a molecular weight of 610.72 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)imidazol-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-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
• PubChem CID: 58790356
• Molecular Formula: C33H31FN6O3S
• Molecular Weight: 610.72 g/mol
• Exact Mass: 610.22
• IUPAC Name: N-[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
• SMILES: O=C(Nc1ccc(Oc2ccnc3cc(-c4cn(CCN5CCCC5)cn4)sc23)c(F)c1)C1CCN(c2ccccc2)C1=O
• InChI: InChI=1S/C33H31FN6O3S/c34-25-18-22(37-32(41)24-11-15-40(33(24)42)23-6-2-1-3-7-23)8-9-28(25)43-29-10-12-35-26-19-30(44-31(26)29)27-20-39(21-36-27)17-16-38-13-4-5-14-38/h1-3,6-10,12,18-21,24H,4-5,11,13-17H2,(H,37,41)
• InChIKey: KCRWCUYBMFSEMF-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.72
LogP ≤ 5	6.18
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-(2-pyrrolidin-1-ylethyl)imidazol-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-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide (CID 58790356) is N-[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)imidazol-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-(2-pyrrolidin-1-ylethyl)imidazol-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-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide is O=C(Nc1ccc(Oc2ccnc3cc(-c4cn(CCN5CCCC5)cn4)sc23)c(F)c1)C1CCN(c2ccccc2)C1=O.

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

The InChIKey is KCRWCUYBMFSEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6O3S/c34-25-18-22(37-32(41)24-11-15-40(33(24)42)23-6-2-1-3-7-23)8-9-28(25)43-29-10-12-35-26-19-30(44-31(26)29)27-20-39(21-36-27)17-16-38-13-4-5-14-38/h1-3,6-10,12,18-21,24H,4-5,11,13-17H2,(H,37,41).

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

N-[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 610.72 g/mol, XLogP of 6.18, 9 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-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 58790356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).