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

C28H32F3N3O5 — CID 16661629

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

3-[4-[2-[6-[(E)-C-cyclohexyl-N-methoxycarbonimidoyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid (PubChem CID 16661629) has the molecular formula C28H32F3N3O5 and a molecular weight of 547.57 g/mol. Its IUPAC name is 3-[4-[2-[6-[(E)-C-cyclohexyl-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-[(E)-C-cyclohexyl-N-methoxycarbonimidoyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
• PubChem CID: 16661629
• Molecular Formula: C28H32F3N3O5
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.23
• IUPAC Name: 3-[4-[2-[6-[(E)-C-cyclohexyl-N-methoxycarbonimidoyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
• SMILES: CO/N=C(/c1ccc2ccn(CCOc3ccc(CC(OCC(F)(F)F)C(=O)O)cc3)c2n1)C1CCCCC1
• InChI: InChI=1S/C28H32F3N3O5/c1-37-33-25(20-5-3-2-4-6-20)23-12-9-21-13-14-34(26(21)32-23)15-16-38-22-10-7-19(8-11-22)17-24(27(35)36)39-18-28(29,30)31/h7-14,20,24H,2-6,15-18H2,1H3,(H,35,36)/b33-25+
• InChIKey: BZFFVQPSPQFQPX-INKHBPHZSA-N
• XLogP: 5.62
• TPSA: 95.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	5.62
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-[(E)-C-cyclohexyl-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-[(E)-C-cyclohexyl-N-methoxycarbonimidoyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid (CID 16661629) is 3-[4-[2-[6-[(E)-C-cyclohexyl-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-[(E)-C-cyclohexyl-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-[(E)-C-cyclohexyl-N-methoxycarbonimidoyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid is CO/N=C(/c1ccc2ccn(CCOc3ccc(CC(OCC(F)(F)F)C(=O)O)cc3)c2n1)C1CCCCC1.

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

The InChIKey is BZFFVQPSPQFQPX-INKHBPHZSA-N. The full InChI is InChI=1S/C28H32F3N3O5/c1-37-33-25(20-5-3-2-4-6-20)23-12-9-21-13-14-34(26(21)32-23)15-16-38-22-10-7-19(8-11-22)17-24(27(35)36)39-18-28(29,30)31/h7-14,20,24H,2-6,15-18H2,1H3,(H,35,36)/b33-25+.

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

3-[4-[2-[6-[(E)-C-cyclohexyl-N-methoxycarbonimidoyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid has a molecular weight of 547.57 g/mol, XLogP of 5.62, 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-[(E)-C-cyclohexyl-N-methoxycarbonimidoyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid is sourced from PubChem (CID 16661629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).