2-[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 66649450

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

2-[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 66649450) has the molecular formula C32H31FN6O3S and a molecular weight of 598.70 g/mol. Its IUPAC name is 2-[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: 2-[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: 66649450
• Molecular Formula: C32H31FN6O3S
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.22
• IUPAC Name: 2-[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)C(C(N)=O)c1ccc(Oc2ccnc3cc(-c4cn(CCN5CCCC5)cn4)sc23)c(F)c1)c1ccccc1
• InChI: InChI=1S/C32H31FN6O3S/c1-37(22-7-3-2-4-8-22)32(41)29(31(34)40)21-9-10-26(23(33)17-21)42-27-11-12-35-24-18-28(43-30(24)27)25-19-39(20-36-25)16-15-38-13-5-6-14-38/h2-4,7-12,17-20,29H,5-6,13-16H2,1H3,(H2,34,40)
• InChIKey: RZWRRZBYIXVDCW-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 106.58 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	5.42
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 2-[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 2-[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 66649450) is 2-[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 2-[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 2-[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)C(C(N)=O)c1ccc(Oc2ccnc3cc(-c4cn(CCN5CCCC5)cn4)sc23)c(F)c1)c1ccccc1.

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

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

2-[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 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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 66649450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).