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

C17H18F2N4O3 — CID 156825923

IUPAC1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(hydroxymethyl)pyrazole-4-carboxylic acid
SMILESCc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)O)c(CO)n1
InChIInChI=1S/C17H18F2N4O3/c1-9-10(4-23-5-11(16(25)26)14(8-24)21-23)2-3-15(20-9)22-6-12-13(7-22)17(12,18)19/h2-3,5,12-13,24H,4,6-8H2,1H3,(H,25,26)
InChIKeyGGDKDQOLUXQHRH-UHFFFAOYSA-N
MW364.35 g/mol
LogP1.53
Rot. Bonds5

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

1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(hydroxymethyl)pyrazole-4-carboxylic acid (PubChem CID 156825923) has the molecular formula C17H18F2N4O3 and a molecular weight of 364.35 g/mol. Its IUPAC name is 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(hydroxymethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(hydroxymethyl)pyrazole-4-carboxylic acid
PubChem CID156825923
Molecular FormulaC17H18F2N4O3
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC Name1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(hydroxymethyl)pyrazole-4-carboxylic acid
SMILESCc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)O)c(CO)n1
InChIInChI=1S/C17H18F2N4O3/c1-9-10(4-23-5-11(16(25)26)14(8-24)21-23)2-3-15(20-9)22-6-12-13(7-22)17(12,18)19/h2-3,5,12-13,24H,4,6-8H2,1H3,(H,25,26)
InChIKeyGGDKDQOLUXQHRH-UHFFFAOYSA-N
XLogP1.53
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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-methyl-3-pyridinyl]methyl]-3-(hydroxymethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(hydroxymethyl)pyrazole-4-carboxylic acid (CID 156825923) is 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(hydroxymethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(hydroxymethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(hydroxymethyl)pyrazole-4-carboxylic acid is Cc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)O)c(CO)n1.
What is the InChIKey of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(hydroxymethyl)pyrazole-4-carboxylic acid?
The InChIKey is GGDKDQOLUXQHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O3/c1-9-10(4-23-5-11(16(25)26)14(8-24)21-23)2-3-15(20-9)22-6-12-13(7-22)17(12,18)19/h2-3,5,12-13,24H,4,6-8H2,1H3,(H,25,26).
What are the key properties of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(hydroxymethyl)pyrazole-4-carboxylic acid?
1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(hydroxymethyl)pyrazole-4-carboxylic acid has a molecular weight of 364.35 g/mol, XLogP of 1.53, 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-methyl-3-pyridinyl]methyl]-3-(hydroxymethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 156825923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).