3-hydroxy-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid

C11H11F3N4O3 — CID 110430716

IUPAC3-hydroxy-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid
SMILESCc1cc2c(NC(CO)C(=O)O)nc(C(F)(F)F)nc2[nH]1
InChIInChI=1S/C11H11F3N4O3/c1-4-2-5-7(15-4)17-10(11(12,13)14)18-8(5)16-6(3-19)9(20)21/h2,6,19H,3H2,1H3,(H,20,21)(H2,15,16,17,18)
InChIKeyBQBGWVWKWNGKDC-UHFFFAOYSA-N
MW304.23 g/mol
LogP1.14
Rot. Bonds4

About 3-hydroxy-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid

3-hydroxy-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 110430716) has the molecular formula C11H11F3N4O3 and a molecular weight of 304.23 g/mol. Its IUPAC name is 3-hydroxy-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid
PubChem CID110430716
Molecular FormulaC11H11F3N4O3
Molecular Weight304.23 g/mol
Exact Mass304.08
IUPAC Name3-hydroxy-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid
SMILESCc1cc2c(NC(CO)C(=O)O)nc(C(F)(F)F)nc2[nH]1
InChIInChI=1S/C11H11F3N4O3/c1-4-2-5-7(15-4)17-10(11(12,13)14)18-8(5)16-6(3-19)9(20)21/h2,6,19H,3H2,1H3,(H,20,21)(H2,15,16,17,18)
InChIKeyBQBGWVWKWNGKDC-UHFFFAOYSA-N
XLogP1.14
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid (CID 110430716) is 3-hydroxy-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid is Cc1cc2c(NC(CO)C(=O)O)nc(C(F)(F)F)nc2[nH]1.
What is the InChIKey of 3-hydroxy-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is BQBGWVWKWNGKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O3/c1-4-2-5-7(15-4)17-10(11(12,13)14)18-8(5)16-6(3-19)9(20)21/h2,6,19H,3H2,1H3,(H,20,21)(H2,15,16,17,18).
What are the key properties of 3-hydroxy-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid?
3-hydroxy-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 304.23 g/mol, XLogP of 1.14, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 110430716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).