N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide

C33H33FN6O3S — CID 56953263

About N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide

N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide (PubChem CID 56953263) has the molecular formula C33H33FN6O3S and a molecular weight of 612.73 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide
• PubChem CID: 56953263
• Molecular Formula: C33H33FN6O3S
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.23
• IUPAC Name: N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide
• SMILES: CN(C(=O)CC(=O)Nc1ccc(Oc2ccnc3cc(-c4cn(CCCN5CCCC5)cn4)sc23)c(F)c1)c1ccccc1
• InChI: InChI=1S/C33H33FN6O3S/c1-38(24-8-3-2-4-9-24)32(42)20-31(41)37-23-10-11-28(25(34)18-23)43-29-12-13-35-26-19-30(44-33(26)29)27-21-40(22-36-27)17-7-16-39-14-5-6-15-39/h2-4,8-13,18-19,21-22H,5-7,14-17,20H2,1H3,(H,37,41)
• InChIKey: QYSONXQHLLCWBV-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	6.57
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-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide?

The IUPAC name of N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide (CID 56953263) is N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide.

What is the SMILES notation for N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide?

The canonical SMILES for N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide is CN(C(=O)CC(=O)Nc1ccc(Oc2ccnc3cc(-c4cn(CCCN5CCCC5)cn4)sc23)c(F)c1)c1ccccc1.

What is the InChIKey of N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide?

The InChIKey is QYSONXQHLLCWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN6O3S/c1-38(24-8-3-2-4-9-24)32(42)20-31(41)37-23-10-11-28(25(34)18-23)43-29-12-13-35-26-19-30(44-33(26)29)27-21-40(22-36-27)17-7-16-39-14-5-6-15-39/h2-4,8-13,18-19,21-22H,5-7,14-17,20H2,1H3,(H,37,41).

What are the key properties of N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide?

N-[3-fluoro-4-[2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide has a molecular weight of 612.73 g/mol, XLogP of 6.57, 11 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-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide is sourced from PubChem (CID 56953263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).