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

C15H15F2N5O2 — CID 146371820

IUPAC1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylic acid
SMILESCc1nc(N2CC3C(C2)C3(F)F)ncc1Cn1cc(C(=O)O)cn1
InChIInChI=1S/C15H15F2N5O2/c1-8-9(4-22-5-10(3-19-22)13(23)24)2-18-14(20-8)21-6-11-12(7-21)15(11,16)17/h2-3,5,11-12H,4,6-7H2,1H3,(H,23,24)
InChIKeyNZQWNONXXJKFOA-UHFFFAOYSA-N
MW335.31 g/mol
LogP1.43
Rot. Bonds4

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

1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 146371820) has the molecular formula C15H15F2N5O2 and a molecular weight of 335.31 g/mol. Its IUPAC name is 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID146371820
Molecular FormulaC15H15F2N5O2
Molecular Weight335.31 g/mol
Exact Mass335.12
IUPAC Name1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylic acid
SMILESCc1nc(N2CC3C(C2)C3(F)F)ncc1Cn1cc(C(=O)O)cn1
InChIInChI=1S/C15H15F2N5O2/c1-8-9(4-22-5-10(3-19-22)13(23)24)2-18-14(20-8)21-6-11-12(7-21)15(11,16)17/h2-3,5,11-12H,4,6-7H2,1H3,(H,23,24)
InChIKeyNZQWNONXXJKFOA-UHFFFAOYSA-N
XLogP1.43
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]pyrazole-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]pyrazole-4-carboxylic acid (CID 146371820) is 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-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]pyrazole-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]pyrazole-4-carboxylic acid is Cc1nc(N2CC3C(C2)C3(F)F)ncc1Cn1cc(C(=O)O)cn1.
What is the InChIKey of 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is NZQWNONXXJKFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N5O2/c1-8-9(4-22-5-10(3-19-22)13(23)24)2-18-14(20-8)21-6-11-12(7-21)15(11,16)17/h2-3,5,11-12H,4,6-7H2,1H3,(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]pyrazole-4-carboxylic acid?
1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 335.31 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]pyrazole-4-carboxylic acid is sourced from PubChem (CID 146371820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).