1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid

C₁₆H₁₆F₂N₄O₃ — CID 156826265

About 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid

1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 156826265) has the molecular formula C₁₆H₁₆F₂N₄O₃ and a molecular weight of 350.33 g/mol. Its IUPAC name is 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
• PubChem CID: 156826265
• Molecular Formula: C₁₆H₁₆F₂N₄O₃
• Molecular Weight: 350.33 g/mol
• Exact Mass: 350.12
• IUPAC Name: 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
• SMILES: O=C(O)c1cnn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2CO)c1
• InChI: InChI=1S/C16H16F2N4O3/c17-16(18)11-6-21(7-12(11)16)14-2-1-9(13(8-23)20-14)4-22-5-10(3-19-22)15(24)25/h1-3,5,11-12,23H,4,6-8H2,(H,24,25)
• InChIKey: BKZDUZLHGWWPBB-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 91.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.33
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid (CID 156826265) is 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid.

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

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

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

The InChIKey is BKZDUZLHGWWPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O3/c17-16(18)11-6-21(7-12(11)16)14-2-1-9(13(8-23)20-14)4-22-5-10(3-19-22)15(24)25/h1-3,5,11-12,23H,4,6-8H2,(H,24,25).

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

1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 350.33 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 156826265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156826265 — identifiers, structure, computed properties (public domain)

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