3,3,3-trifluoro-2-methyl-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoic acid

C10H10F3N5O2 — CID 79798199

IUPAC3,3,3-trifluoro-2-methyl-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoic acid
SMILESCn1ncc2c(NC(C)(C(=O)O)C(F)(F)F)ncnc21
InChIInChI=1S/C10H10F3N5O2/c1-9(8(19)20,10(11,12)13)17-6-5-3-16-18(2)7(5)15-4-14-6/h3-4H,1-2H3,(H,19,20)(H,14,15,17)
InChIKeyTZZNOHFRFUZPKV-UHFFFAOYSA-N
MW289.22 g/mol
LogP1.18
Rot. Bonds3

About 3,3,3-trifluoro-2-methyl-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoic acid (PubChem CID 79798199) has the molecular formula C10H10F3N5O2 and a molecular weight of 289.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoic acid
PubChem CID79798199
Molecular FormulaC10H10F3N5O2
Molecular Weight289.22 g/mol
Exact Mass289.08
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoic acid
SMILESCn1ncc2c(NC(C)(C(=O)O)C(F)(F)F)ncnc21
InChIInChI=1S/C10H10F3N5O2/c1-9(8(19)20,10(11,12)13)17-6-5-3-16-18(2)7(5)15-4-14-6/h3-4H,1-2H3,(H,19,20)(H,14,15,17)
InChIKeyTZZNOHFRFUZPKV-UHFFFAOYSA-N
XLogP1.18
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoic acid (CID 79798199) is 3,3,3-trifluoro-2-methyl-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoic acid is Cn1ncc2c(NC(C)(C(=O)O)C(F)(F)F)ncnc21.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoic acid?
The InChIKey is TZZNOHFRFUZPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5O2/c1-9(8(19)20,10(11,12)13)17-6-5-3-16-18(2)7(5)15-4-14-6/h3-4H,1-2H3,(H,19,20)(H,14,15,17).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoic acid has a molecular weight of 289.22 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 79798199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).