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

C17H18F2N4O3 — CID 156826320

IUPAC3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid
SMILESCc1nc(N2CC3C(C2)C3(F)F)ccc1C(O)c1cc(C(=O)O)n(C)n1
InChIInChI=1S/C17H18F2N4O3/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/h3-5,10-11,15,24H,6-7H2,1-2H3,(H,25,26)
InChIKeyQEMQSZTYSVEWPU-UHFFFAOYSA-N
MW364.35 g/mol
LogP1.60
Rot. Bonds4

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]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 156826320) has the molecular formula C17H18F2N4O3 and a molecular weight of 364.35 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.

Molecular Properties

Compound Name3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID156826320
Molecular FormulaC17H18F2N4O3
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC Name3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid
SMILESCc1nc(N2CC3C(C2)C3(F)F)ccc1C(O)c1cc(C(=O)O)n(C)n1
InChIInChI=1S/C17H18F2N4O3/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/h3-5,10-11,15,24H,6-7H2,1-2H3,(H,25,26)
InChIKeyQEMQSZTYSVEWPU-UHFFFAOYSA-N
XLogP1.60
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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?
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 (CID 156826320) is 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-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?
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 is Cc1nc(N2CC3C(C2)C3(F)F)ccc1C(O)c1cc(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?
The InChIKey is QEMQSZTYSVEWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O3/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/h3-5,10-11,15,24H,6-7H2,1-2H3,(H,25,26).
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]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 364.35 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 156826320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).