methyl (2S)-3-[4-[2-[6-[cyclohexylidene-(methoxyamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate

C29H34F3N3O5 — CID 91380976

About methyl (2S)-3-[4-[2-[6-[cyclohexylidene-(methoxyamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate

methyl (2S)-3-[4-[2-[6-[cyclohexylidene-(methoxyamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate (PubChem CID 91380976) has the molecular formula C29H34F3N3O5 and a molecular weight of 561.60 g/mol. Its IUPAC name is methyl (2S)-3-[4-[2-[6-[cyclohexylidene-(methoxyamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[4-[2-[6-[cyclohexylidene-(methoxyamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate
• PubChem CID: 91380976
• Molecular Formula: C29H34F3N3O5
• Molecular Weight: 561.60 g/mol
• Exact Mass: 561.25
• IUPAC Name: methyl (2S)-3-[4-[2-[6-[cyclohexylidene-(methoxyamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate
• SMILES: CONC(=C1CCCCC1)c1ccc2ccn(CCOc3ccc(C[C@H](OCC(F)(F)F)C(=O)OC)cc3)c2n1
• InChI: InChI=1S/C29H34F3N3O5/c1-37-28(36)25(40-19-29(30,31)32)18-20-8-11-23(12-9-20)39-17-16-35-15-14-22-10-13-24(33-27(22)35)26(34-38-2)21-6-4-3-5-7-21/h8-15,25,34H,3-7,16-19H2,1-2H3/t25-/m0/s1
• InChIKey: WBMYUWFYNIRCTM-VWLOTQADSA-N
• XLogP: 5.60
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.60
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[2-[6-[cyclohexylidene-(methoxyamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate?

The IUPAC name of methyl (2S)-3-[4-[2-[6-[cyclohexylidene-(methoxyamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate (CID 91380976) is methyl (2S)-3-[4-[2-[6-[cyclohexylidene-(methoxyamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate.

What is the SMILES notation for methyl (2S)-3-[4-[2-[6-[cyclohexylidene-(methoxyamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate?

The canonical SMILES for methyl (2S)-3-[4-[2-[6-[cyclohexylidene-(methoxyamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate is CONC(=C1CCCCC1)c1ccc2ccn(CCOc3ccc(C[C@H](OCC(F)(F)F)C(=O)OC)cc3)c2n1.

What is the InChIKey of methyl (2S)-3-[4-[2-[6-[cyclohexylidene-(methoxyamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate?

The InChIKey is WBMYUWFYNIRCTM-VWLOTQADSA-N. The full InChI is InChI=1S/C29H34F3N3O5/c1-37-28(36)25(40-19-29(30,31)32)18-20-8-11-23(12-9-20)39-17-16-35-15-14-22-10-13-24(33-27(22)35)26(34-38-2)21-6-4-3-5-7-21/h8-15,25,34H,3-7,16-19H2,1-2H3/t25-/m0/s1.

What are the key properties of methyl (2S)-3-[4-[2-[6-[cyclohexylidene-(methoxyamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate?

methyl (2S)-3-[4-[2-[6-[cyclohexylidene-(methoxyamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate has a molecular weight of 561.60 g/mol, XLogP of 5.60, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[4-[2-[6-[cyclohexylidene-(methoxyamino)methyl]pyrrolo[2,3-b]pyridin-1-yl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate is sourced from PubChem (CID 91380976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).