1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid

C14H14F2N6O2 — CID 135362178

IUPAC1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid
SMILESCc1nc(N2CC3C(C2)C3(F)F)ncc1Cn1cc(C(=O)O)nn1
InChIInChI=1S/C14H14F2N6O2/c1-7-8(3-22-6-11(12(23)24)19-20-22)2-17-13(18-7)21-4-9-10(5-21)14(9,15)16/h2,6,9-10H,3-5H2,1H3,(H,23,24)
InChIKeyIDGNRCNQJUBFRG-UHFFFAOYSA-N
MW336.30 g/mol
LogP0.82
Rot. Bonds4

About 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid

1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid (PubChem CID 135362178) has the molecular formula C14H14F2N6O2 and a molecular weight of 336.30 g/mol. Its IUPAC name is 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid
PubChem CID135362178
Molecular FormulaC14H14F2N6O2
Molecular Weight336.30 g/mol
Exact Mass336.11
IUPAC Name1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid
SMILESCc1nc(N2CC3C(C2)C3(F)F)ncc1Cn1cc(C(=O)O)nn1
InChIInChI=1S/C14H14F2N6O2/c1-7-8(3-22-6-11(12(23)24)19-20-22)2-17-13(18-7)21-4-9-10(5-21)14(9,15)16/h2,6,9-10H,3-5H2,1H3,(H,23,24)
InChIKeyIDGNRCNQJUBFRG-UHFFFAOYSA-N
XLogP0.82
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[2-(3-Azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 129097277
Ethyl 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate
CID 135362692
1-[[4-(3-Azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 135370262
1-[[2-(6,6-Difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate
CID 140932700
1-[[2-(6,6-Difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylic acid
CID 146371820
1-[[2-(6,6-Difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-3-methylpyrazole-4-carboxylic acid
CID 146392242
Ethyl 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]imidazole-4-carboxylate
CID 146392266
1-[[2-(6,6-Difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]imidazole-4-carboxylic acid
CID 146392268
1-[[2-(6,6-Difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylate
CID 153404045
1-[[2-(6,6-Difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid
CID 154948693
Lithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylate
CID 155660284
1-[[2-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid
CID 156451105

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid (CID 135362178) is 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid is Cc1nc(N2CC3C(C2)C3(F)F)ncc1Cn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid?
The InChIKey is IDGNRCNQJUBFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N6O2/c1-7-8(3-22-6-11(12(23)24)19-20-22)2-17-13(18-7)21-4-9-10(5-21)14(9,15)16/h2,6,9-10H,3-5H2,1H3,(H,23,24).
What are the key properties of 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid?
1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 336.30 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 135362178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).