1-[2-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-phenylimidazolidin-2-one

C34H33FN6O3S — CID 147639876

About 1-[2-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-phenylimidazolidin-2-one

1-[2-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-phenylimidazolidin-2-one (PubChem CID 147639876) has the molecular formula C34H33FN6O3S and a molecular weight of 624.74 g/mol. Its IUPAC name is 1-[2-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-phenylimidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-phenylimidazolidin-2-one
• PubChem CID: 147639876
• Molecular Formula: C34H33FN6O3S
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.23
• IUPAC Name: 1-[2-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-phenylimidazolidin-2-one
• SMILES: O=C(Cc1ccc(Oc2ccnc3cc(-c4cn(CCCN5CCCC5)cn4)sc23)c(F)c1)N1CCN(c2ccccc2)C1=O
• InChI: InChI=1S/C34H33FN6O3S/c35-26-19-24(20-32(42)41-18-17-40(34(41)43)25-7-2-1-3-8-25)9-10-29(26)44-30-11-12-36-27-21-31(45-33(27)30)28-22-39(23-37-28)16-6-15-38-13-4-5-14-38/h1-3,7-12,19,21-23H,4-6,13-18,20H2
• InChIKey: GHKAACNMINZKFX-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 83.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-phenylimidazolidin-2-one?

The IUPAC name of 1-[2-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-phenylimidazolidin-2-one (CID 147639876) is 1-[2-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-phenylimidazolidin-2-one.

What is the SMILES notation for 1-[2-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-phenylimidazolidin-2-one?

The canonical SMILES for 1-[2-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-phenylimidazolidin-2-one is O=C(Cc1ccc(Oc2ccnc3cc(-c4cn(CCCN5CCCC5)cn4)sc23)c(F)c1)N1CCN(c2ccccc2)C1=O.

What is the InChIKey of 1-[2-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-phenylimidazolidin-2-one?

The InChIKey is GHKAACNMINZKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O3S/c35-26-19-24(20-32(42)41-18-17-40(34(41)43)25-7-2-1-3-8-25)9-10-29(26)44-30-11-12-36-27-21-31(45-33(27)30)28-22-39(23-37-28)16-6-15-38-13-4-5-14-38/h1-3,7-12,19,21-23H,4-6,13-18,20H2.

What are the key properties of 1-[2-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-phenylimidazolidin-2-one?

1-[2-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-phenylimidazolidin-2-one has a molecular weight of 624.74 g/mol, XLogP of 6.59, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-3-phenylimidazolidin-2-one is sourced from PubChem (CID 147639876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).