N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide

C28H21F4N5O3S — CID 56952685

About N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide

N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide (PubChem CID 56952685) has the molecular formula C28H21F4N5O3S and a molecular weight of 583.57 g/mol. Its IUPAC name is N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

• Compound Name: N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide
• PubChem CID: 56952685
• Molecular Formula: C28H21F4N5O3S
• Molecular Weight: 583.57 g/mol
• Exact Mass: 583.13
• IUPAC Name: N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide
• SMILES: CCn1cnc(-c2cc3nccc(Oc4ccc(N(C(=O)CC(N)=O)c5ccccc5C(F)(F)F)cc4F)c3s2)c1
• InChI: InChI=1S/C28H21F4N5O3S/c1-2-36-14-20(35-15-36)24-12-19-27(41-24)23(9-10-34-19)40-22-8-7-16(11-18(22)29)37(26(39)13-25(33)38)21-6-4-3-5-17(21)28(30,31)32/h3-12,14-15H,2,13H2,1H3,(H2,33,38)
• InChIKey: NDVPRMFKIANJGM-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 103.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.57
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide?

The IUPAC name of N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide (CID 56952685) is N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide.

What is the SMILES notation for N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide?

The canonical SMILES for N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide is CCn1cnc(-c2cc3nccc(Oc4ccc(N(C(=O)CC(N)=O)c5ccccc5C(F)(F)F)cc4F)c3s2)c1.

What is the InChIKey of N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide?

The InChIKey is NDVPRMFKIANJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4N5O3S/c1-2-36-14-20(35-15-36)24-12-19-27(41-24)23(9-10-34-19)40-22-8-7-16(11-18(22)29)37(26(39)13-25(33)38)21-6-4-3-5-17(21)28(30,31)32/h3-12,14-15H,2,13H2,1H3,(H2,33,38).

What are the key properties of N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide?

N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 583.57 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-[2-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 56952685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).