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

C16H17F2N5O2 — CID 146392242

IUPAC1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-3-methylpyrazole-4-carboxylic acid
SMILESCc1nc(N2CC3C(C2)C3(F)F)ncc1Cn1cc(C(=O)O)c(C)n1
InChIInChI=1S/C16H17F2N5O2/c1-8-10(4-23-5-11(14(24)25)9(2)21-23)3-19-15(20-8)22-6-12-13(7-22)16(12,17)18/h3,5,12-13H,4,6-7H2,1-2H3,(H,24,25)
InChIKeyIFNYIVYCWHQFPY-UHFFFAOYSA-N
MW349.34 g/mol
LogP1.74
Rot. Bonds4

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

1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-3-methylpyrazole-4-carboxylic acid (PubChem CID 146392242) has the molecular formula C16H17F2N5O2 and a molecular weight of 349.34 g/mol. Its IUPAC name is 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-3-methylpyrazole-4-carboxylic acid
PubChem CID146392242
Molecular FormulaC16H17F2N5O2
Molecular Weight349.34 g/mol
Exact Mass349.14
IUPAC Name1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-3-methylpyrazole-4-carboxylic acid
SMILESCc1nc(N2CC3C(C2)C3(F)F)ncc1Cn1cc(C(=O)O)c(C)n1
InChIInChI=1S/C16H17F2N5O2/c1-8-10(4-23-5-11(14(24)25)9(2)21-23)3-19-15(20-8)22-6-12-13(7-22)16(12,17)18/h3,5,12-13H,4,6-7H2,1-2H3,(H,24,25)
InChIKeyIFNYIVYCWHQFPY-UHFFFAOYSA-N
XLogP1.74
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

ethyl 1-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 57708415
ethyl 1-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 57708422
1-(pyrimidin-2-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 57963635
2-(4-Pyrrolidin-1-ylpiperidin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 58305534
Pyrimidin-2-yl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid
CID 58374075
3-(Difluoromethyl)-1-(5-fluoropyrimidin-2-yl)-1H-pyrazole-4-carboxylic acid
CID 59579821
1-[(2-Pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 117704346
1-[(5-Pyrrolidin-1-ylpyrazin-2-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 117704433
1-[[2-(3,3-Difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid
CID 121366373
Ethyl 1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 121366399
1-[(2-Chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 129078743
1-[[2-(3-Azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 129097277

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]-3-methylpyrazole-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]-3-methylpyrazole-4-carboxylic acid (CID 146392242) is 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-3-methylpyrazole-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]-3-methylpyrazole-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]-3-methylpyrazole-4-carboxylic acid is Cc1nc(N2CC3C(C2)C3(F)F)ncc1Cn1cc(C(=O)O)c(C)n1.
What is the InChIKey of 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-3-methylpyrazole-4-carboxylic acid?
The InChIKey is IFNYIVYCWHQFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O2/c1-8-10(4-23-5-11(14(24)25)9(2)21-23)3-19-15(20-8)22-6-12-13(7-22)16(12,17)18/h3,5,12-13H,4,6-7H2,1-2H3,(H,24,25).
What are the key properties of 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-3-methylpyrazole-4-carboxylic acid?
1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-3-methylpyrazole-4-carboxylic acid has a molecular weight of 349.34 g/mol, XLogP of 1.74, 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]-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 146392242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).