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

IUPAC1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2CO)c1
InChIInChI=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)
InChIKeyBKZDUZLHGWWPBB-UHFFFAOYSA-N
MW350.33 g/mol
LogP1.22
Rot. Bonds5

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 Name1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
PubChem CID156826265
Molecular FormulaC16H16F2N4O3
Molecular Weight350.33 g/mol
Exact Mass350.12
IUPAC Name1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2CO)c1
InChIInChI=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)
InChIKeyBKZDUZLHGWWPBB-UHFFFAOYSA-N
XLogP1.22
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).