3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid;3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid

C34H36F4N8O5 — CID 160954245

About 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid;3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid

3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid;3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 160954245) has the molecular formula C34H36F4N8O5 and a molecular weight of 712.70 g/mol. Its IUPAC name is 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid;3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid;3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid
• PubChem CID: 160954245
• Molecular Formula: C34H36F4N8O5
• Molecular Weight: 712.70 g/mol
• Exact Mass: 712.27
• IUPAC Name: 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid;3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid
• SMILES: Cc1nc(N2CC3C(C2)C3(F)F)ccc1C(O)c1cc(C(=O)O)n(C)n1.Cc1nc(N2CC3C(C2)C3(F)F)ccc1Cc1cc(C(=O)O)n(C)n1
• InChI: InChI=1S/C17H18F2N4O3.C17H18F2N4O2/c1-8-9(15(24)12-5-13(16(25)26)22(2)21-12)3-4-14(20-8)23-6-10-11(7-23)17(10,18)19;1-9-10(5-11-6-14(16(24)25)22(2)21-11)3-4-15(20-9)23-7-12-13(8-23)17(12,18)19/h3-5,10-11,15,24H,6-7H2,1-2H3,(H,25,26);3-4,6,12-13H,5,7-8H2,1-2H3,(H,24,25)
• InChIKey: SWEACJQILBWMLO-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 162.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.70
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid;3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid?

The IUPAC name of 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid;3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid (CID 160954245) is 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid;3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid.

What is the SMILES notation for 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid;3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid?

The canonical SMILES for 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid;3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid is Cc1nc(N2CC3C(C2)C3(F)F)ccc1C(O)c1cc(C(=O)O)n(C)n1.Cc1nc(N2CC3C(C2)C3(F)F)ccc1Cc1cc(C(=O)O)n(C)n1.

What is the InChIKey of 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid;3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid?

The InChIKey is SWEACJQILBWMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O3.C17H18F2N4O2/c1-8-9(15(24)12-5-13(16(25)26)22(2)21-12)3-4-14(20-8)23-6-10-11(7-23)17(10,18)19;1-9-10(5-11-6-14(16(24)25)22(2)21-11)3-4-15(20-9)23-7-12-13(8-23)17(12,18)19/h3-5,10-11,15,24H,6-7H2,1-2H3,(H,25,26);3-4,6,12-13H,5,7-8H2,1-2H3,(H,24,25).

What are the key properties of 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid;3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid?

3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid;3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 712.70 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid;3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 160954245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).