ethyl 3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate

C32H36FN3O4 — CID 129288807

About ethyl 3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate

ethyl 3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate (PubChem CID 129288807) has the molecular formula C32H36FN3O4 and a molecular weight of 545.66 g/mol. Its IUPAC name is ethyl 3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate
• PubChem CID: 129288807
• Molecular Formula: C32H36FN3O4
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.27
• IUPAC Name: ethyl 3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate
• SMILES: CCOC(=O)CC(c1cccc(OCc2cnc(-c3cc(OC)ncc3F)c(C3=CCCC3(C)C)n2)c1)C1CC1
• InChI: InChI=1S/C32H36FN3O4/c1-5-39-29(37)16-24(20-11-12-20)21-8-6-9-23(14-21)40-19-22-17-35-30(25-15-28(38-4)34-18-27(25)33)31(36-22)26-10-7-13-32(26,2)3/h6,8-10,14-15,17-18,20,24H,5,7,11-13,16,19H2,1-4H3
• InChIKey: NLFQNRJECPRUCU-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 83.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate?

The IUPAC name of ethyl 3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate (CID 129288807) is ethyl 3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate.

What is the SMILES notation for ethyl 3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate?

The canonical SMILES for ethyl 3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate is CCOC(=O)CC(c1cccc(OCc2cnc(-c3cc(OC)ncc3F)c(C3=CCCC3(C)C)n2)c1)C1CC1.

What is the InChIKey of ethyl 3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate?

The InChIKey is NLFQNRJECPRUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O4/c1-5-39-29(37)16-24(20-11-12-20)21-8-6-9-23(14-21)40-19-22-17-35-30(25-15-28(38-4)34-18-27(25)33)31(36-22)26-10-7-13-32(26,2)3/h6,8-10,14-15,17-18,20,24H,5,7,11-13,16,19H2,1-4H3.

What are the key properties of ethyl 3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate?

ethyl 3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate has a molecular weight of 545.66 g/mol, XLogP of 6.92, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 129288807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).