[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate

C25H26F6N4O3 — CID 159296500

About [6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate

[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 159296500) has the molecular formula C25H26F6N4O3 and a molecular weight of 544.50 g/mol. Its IUPAC name is [6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate
• PubChem CID: 159296500
• Molecular Formula: C25H26F6N4O3
• Molecular Weight: 544.50 g/mol
• Exact Mass: 544.19
• IUPAC Name: [6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate
• SMILES: COC(=O)c1cnc(N2CC3CC3C2)cc1C(F)(F)F.OCc1cnc(N2CC3CC3C2)cc1C(F)(F)F
• InChI: InChI=1S/C13H13F3N2O2.C12H13F3N2O/c1-20-12(19)9-4-17-11(3-10(9)13(14,15)16)18-5-7-2-8(7)6-18;13-12(14,15)10-2-11(16-3-9(10)6-18)17-4-7-1-8(7)5-17/h3-4,7-8H,2,5-6H2,1H3;2-3,7-8,18H,1,4-6H2
• InChIKey: LAUDRRVLPSWZAA-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.50
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate?

The IUPAC name of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate (CID 159296500) is [6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate.

What is the SMILES notation for [6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate?

The canonical SMILES for [6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cnc(N2CC3CC3C2)cc1C(F)(F)F.OCc1cnc(N2CC3CC3C2)cc1C(F)(F)F.

What is the InChIKey of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate?

The InChIKey is LAUDRRVLPSWZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2.C12H13F3N2O/c1-20-12(19)9-4-17-11(3-10(9)13(14,15)16)18-5-7-2-8(7)6-18;13-12(14,15)10-2-11(16-3-9(10)6-18)17-4-7-1-8(7)5-17/h3-4,7-8H,2,5-6H2,1H3;2-3,7-8,18H,1,4-6H2.

What are the key properties of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate?

[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 544.50 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 159296500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).