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

C32H31FN6O3S — CID 58790283

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

N-[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide (PubChem CID 58790283) has the molecular formula C32H31FN6O3S and a molecular weight of 598.70 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]-N'-methyl-N'-phenylpropanediamide.

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]-N'-methyl-N'-phenylpropanediamide
• PubChem CID: 58790283
• Molecular Formula: C32H31FN6O3S
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.22
• IUPAC Name: N-[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide
• SMILES: CN(C(=O)CC(=O)Nc1ccc(Oc2ccnc3cc(-c4cn(CCN5CCCC5)cn4)sc23)c(F)c1)c1ccccc1
• InChI: InChI=1S/C32H31FN6O3S/c1-37(23-7-3-2-4-8-23)31(41)19-30(40)36-22-9-10-27(24(33)17-22)42-28-11-12-34-25-18-29(43-32(25)28)26-20-39(21-35-26)16-15-38-13-5-6-14-38/h2-4,7-12,17-18,20-21H,5-6,13-16,19H2,1H3,(H,36,40)
• InChIKey: QTRQCBGKIKSYGP-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
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]-N'-methyl-N'-phenylpropanediamide?

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]-N'-methyl-N'-phenylpropanediamide (CID 58790283) is N-[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)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-(2-pyrrolidin-1-ylethyl)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-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide is CN(C(=O)CC(=O)Nc1ccc(Oc2ccnc3cc(-c4cn(CCN5CCCC5)cn4)sc23)c(F)c1)c1ccccc1.

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]-N'-methyl-N'-phenylpropanediamide?

The InChIKey is QTRQCBGKIKSYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O3S/c1-37(23-7-3-2-4-8-23)31(41)19-30(40)36-22-9-10-27(24(33)17-22)42-28-11-12-34-25-18-29(43-32(25)28)26-20-39(21-35-26)16-15-38-13-5-6-14-38/h2-4,7-12,17-18,20-21H,5-6,13-16,19H2,1H3,(H,36,40).

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]-N'-methyl-N'-phenylpropanediamide?

N-[3-fluoro-4-[2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N'-phenylpropanediamide has a molecular weight of 598.70 g/mol, XLogP of 6.18, 10 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]-N'-methyl-N'-phenylpropanediamide is sourced from PubChem (CID 58790283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).