(3S,4S)-1-(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H13F3N6O2 — CID 122063804

IUPAC(3S,4S)-1-(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESNc1nc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc(-n2cccn2)n1
InChIInChI=1S/C13H13F3N6O2/c14-13(15,16)8-6-21(5-7(8)11(23)24)9-4-10(20-12(17)19-9)22-3-1-2-18-22/h1-4,7-8H,5-6H2,(H,23,24)(H2,17,19,20)/t7-,8-/m1/s1
InChIKeyLQINFXWYJLUKMI-HTQZYQBOSA-N
MW342.28 g/mol
LogP0.94
Rot. Bonds3

About (3S,4S)-1-(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063804) has the molecular formula C13H13F3N6O2 and a molecular weight of 342.28 g/mol. Its IUPAC name is (3S,4S)-1-(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063804
Molecular FormulaC13H13F3N6O2
Molecular Weight342.28 g/mol
Exact Mass342.11
IUPAC Name(3S,4S)-1-(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESNc1nc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc(-n2cccn2)n1
InChIInChI=1S/C13H13F3N6O2/c14-13(15,16)8-6-21(5-7(8)11(23)24)9-4-10(20-12(17)19-9)22-3-1-2-18-22/h1-4,7-8H,5-6H2,(H,23,24)(H2,17,19,20)/t7-,8-/m1/s1
InChIKeyLQINFXWYJLUKMI-HTQZYQBOSA-N
XLogP0.94
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063804) is (3S,4S)-1-(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Nc1nc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc(-n2cccn2)n1.
What is the InChIKey of (3S,4S)-1-(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LQINFXWYJLUKMI-HTQZYQBOSA-N. The full InChI is InChI=1S/C13H13F3N6O2/c14-13(15,16)8-6-21(5-7(8)11(23)24)9-4-10(20-12(17)19-9)22-3-1-2-18-22/h1-4,7-8H,5-6H2,(H,23,24)(H2,17,19,20)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 342.28 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-amino-6-pyrazol-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).