3-[4-[2-[6-(C-cyclopropyl-N-methoxycarbonimidoyl)pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid

C25H26F3N3O5 — CID 73301342

About 3-[4-[2-[6-(C-cyclopropyl-N-methoxycarbonimidoyl)pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid

3-[4-[2-[6-(C-cyclopropyl-N-methoxycarbonimidoyl)pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid (PubChem CID 73301342) has the molecular formula C25H26F3N3O5 and a molecular weight of 505.49 g/mol. Its IUPAC name is 3-[4-[2-[6-(C-cyclopropyl-N-methoxycarbonimidoyl)pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[6-(C-cyclopropyl-N-methoxycarbonimidoyl)pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
• PubChem CID: 73301342
• Molecular Formula: C25H26F3N3O5
• Molecular Weight: 505.49 g/mol
• Exact Mass: 505.18
• IUPAC Name: 3-[4-[2-[6-(C-cyclopropyl-N-methoxycarbonimidoyl)pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
• SMILES: CON=C(c1ccc2ccn(CCOc3ccc(CC(OCC(F)(F)F)C(=O)O)cc3)c2n1)C1CC1
• InChI: InChI=1S/C25H26F3N3O5/c1-34-30-22(17-4-5-17)20-9-6-18-10-11-31(23(18)29-20)12-13-35-19-7-2-16(3-8-19)14-21(24(32)33)36-15-25(26,27)28/h2-3,6-11,17,21H,4-5,12-15H2,1H3,(H,32,33)
• InChIKey: HYZLBIFWAIZONL-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 95.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.49
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[6-(C-cyclopropyl-N-methoxycarbonimidoyl)pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?

The IUPAC name of 3-[4-[2-[6-(C-cyclopropyl-N-methoxycarbonimidoyl)pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid (CID 73301342) is 3-[4-[2-[6-(C-cyclopropyl-N-methoxycarbonimidoyl)pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid.

What is the SMILES notation for 3-[4-[2-[6-(C-cyclopropyl-N-methoxycarbonimidoyl)pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?

The canonical SMILES for 3-[4-[2-[6-(C-cyclopropyl-N-methoxycarbonimidoyl)pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid is CON=C(c1ccc2ccn(CCOc3ccc(CC(OCC(F)(F)F)C(=O)O)cc3)c2n1)C1CC1.

What is the InChIKey of 3-[4-[2-[6-(C-cyclopropyl-N-methoxycarbonimidoyl)pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?

The InChIKey is HYZLBIFWAIZONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O5/c1-34-30-22(17-4-5-17)20-9-6-18-10-11-31(23(18)29-20)12-13-35-19-7-2-16(3-8-19)14-21(24(32)33)36-15-25(26,27)28/h2-3,6-11,17,21H,4-5,12-15H2,1H3,(H,32,33).

What are the key properties of 3-[4-[2-[6-(C-cyclopropyl-N-methoxycarbonimidoyl)pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid?

3-[4-[2-[6-(C-cyclopropyl-N-methoxycarbonimidoyl)pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid has a molecular weight of 505.49 g/mol, XLogP of 4.45, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[6-(C-cyclopropyl-N-methoxycarbonimidoyl)pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid is sourced from PubChem (CID 73301342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).