3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

C19H19F3N6O3 — CID 54576472

IUPAC3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCC(C)[C@@H](Nc1cncc(-c2c[nH]c3ncc(C(=O)O)cc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C19H19F3N6O3/c1-9(2)15(17(29)26-8-19(20,21)22)28-14-7-23-6-13(27-14)12-5-25-16-11(12)3-10(4-24-16)18(30)31/h3-7,9,15H,8H2,1-2H3,(H,24,25)(H,26,29)(H,27,28)(H,30,31)/t15-/m1/s1
InChIKeyFKYLIMYINMPJME-OAHLLOKOSA-N
MW436.39 g/mol
LogP2.83
Rot. Bonds7

About 3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 54576472) has the molecular formula C19H19F3N6O3 and a molecular weight of 436.39 g/mol. Its IUPAC name is 3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID54576472
Molecular FormulaC19H19F3N6O3
Molecular Weight436.39 g/mol
Exact Mass436.15
IUPAC Name3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCC(C)[C@@H](Nc1cncc(-c2c[nH]c3ncc(C(=O)O)cc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C19H19F3N6O3/c1-9(2)15(17(29)26-8-19(20,21)22)28-14-7-23-6-13(27-14)12-5-25-16-11(12)3-10(4-24-16)18(30)31/h3-7,9,15H,8H2,1-2H3,(H,24,25)(H,26,29)(H,27,28)(H,30,31)/t15-/m1/s1
InChIKeyFKYLIMYINMPJME-OAHLLOKOSA-N
XLogP2.83
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 54576472) is 3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is CC(C)[C@@H](Nc1cncc(-c2c[nH]c3ncc(C(=O)O)cc23)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of 3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is FKYLIMYINMPJME-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H19F3N6O3/c1-9(2)15(17(29)26-8-19(20,21)22)28-14-7-23-6-13(27-14)12-5-25-16-11(12)3-10(4-24-16)18(30)31/h3-7,9,15H,8H2,1-2H3,(H,24,25)(H,26,29)(H,27,28)(H,30,31)/t15-/m1/s1.
What are the key properties of 3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 436.39 g/mol, XLogP of 2.83, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 54576472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).