ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate

C36H38F4N8O6 — CID 159229844

About ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate

ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate (PubChem CID 159229844) has the molecular formula C36H38F4N8O6 and a molecular weight of 754.74 g/mol. Its IUPAC name is ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
• PubChem CID: 159229844
• Molecular Formula: C36H38F4N8O6
• Molecular Weight: 754.74 g/mol
• Exact Mass: 754.29
• IUPAC Name: ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C=O)c1.CCOC(=O)c1cnn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2CO)c1
• InChI: InChI=1S/C18H20F2N4O3.C18H18F2N4O3/c2*1-2-27-17(26)12-5-21-24(7-12)6-11-3-4-16(22-15(11)10-25)23-8-13-14(9-23)18(13,19)20/h3-5,7,13-14,25H,2,6,8-10H2,1H3;3-5,7,10,13-14H,2,6,8-9H2,1H3
• InChIKey: KSTISHHZCSEPEU-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 157.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.74
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?

The IUPAC name of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate (CID 159229844) is ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?

The canonical SMILES for ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C=O)c1.CCOC(=O)c1cnn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2CO)c1.

What is the InChIKey of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?

The InChIKey is KSTISHHZCSEPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O3.C18H18F2N4O3/c2*1-2-27-17(26)12-5-21-24(7-12)6-11-3-4-16(22-15(11)10-25)23-8-13-14(9-23)18(13,19)20/h3-5,7,13-14,25H,2,6,8-10H2,1H3;3-5,7,10,13-14H,2,6,8-9H2,1H3.

What are the key properties of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?

ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate has a molecular weight of 754.74 g/mol, XLogP of 3.71, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 159229844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).