2-hydroxy-1-[(3R)-3-[[2-pyrazolo[1,5-a]pyridin-3-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

C20H21F3N6O3 — CID 155903368

IUPAC2-hydroxy-1-[(3R)-3-[[2-pyrazolo[1,5-a]pyridin-3-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILESO=C(CO)N1CCC[C@@H](Nc2cc(OCC(F)(F)F)nc(-c3cnn4ccccc34)n2)C1
InChIInChI=1S/C20H21F3N6O3/c21-20(22,23)12-32-17-8-16(25-13-4-3-6-28(10-13)18(31)11-30)26-19(27-17)14-9-24-29-7-2-1-5-15(14)29/h1-2,5,7-9,13,30H,3-4,6,10-12H2,(H,25,26,27)/t13-/m1/s1
InChIKeyZRIXERDDDKMXTF-CYBMUJFWSA-N
MW450.42 g/mol
LogP2.13
Rot. Bonds6

About 2-hydroxy-1-[(3R)-3-[[2-pyrazolo[1,5-a]pyridin-3-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

2-hydroxy-1-[(3R)-3-[[2-pyrazolo[1,5-a]pyridin-3-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (PubChem CID 155903368) has the molecular formula C20H21F3N6O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is 2-hydroxy-1-[(3R)-3-[[2-pyrazolo[1,5-a]pyridin-3-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[(3R)-3-[[2-pyrazolo[1,5-a]pyridin-3-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
PubChem CID155903368
Molecular FormulaC20H21F3N6O3
Molecular Weight450.42 g/mol
Exact Mass450.16
IUPAC Name2-hydroxy-1-[(3R)-3-[[2-pyrazolo[1,5-a]pyridin-3-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILESO=C(CO)N1CCC[C@@H](Nc2cc(OCC(F)(F)F)nc(-c3cnn4ccccc34)n2)C1
InChIInChI=1S/C20H21F3N6O3/c21-20(22,23)12-32-17-8-16(25-13-4-3-6-28(10-13)18(31)11-30)26-19(27-17)14-9-24-29-7-2-1-5-15(14)29/h1-2,5,7-9,13,30H,3-4,6,10-12H2,(H,25,26,27)/t13-/m1/s1
InChIKeyZRIXERDDDKMXTF-CYBMUJFWSA-N
XLogP2.13
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(3R)-3-[[2-pyrazolo[1,5-a]pyridin-3-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[(3R)-3-[[2-pyrazolo[1,5-a]pyridin-3-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (CID 155903368) is 2-hydroxy-1-[(3R)-3-[[2-pyrazolo[1,5-a]pyridin-3-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[(3R)-3-[[2-pyrazolo[1,5-a]pyridin-3-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[(3R)-3-[[2-pyrazolo[1,5-a]pyridin-3-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is O=C(CO)N1CCC[C@@H](Nc2cc(OCC(F)(F)F)nc(-c3cnn4ccccc34)n2)C1.
What is the InChIKey of 2-hydroxy-1-[(3R)-3-[[2-pyrazolo[1,5-a]pyridin-3-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is ZRIXERDDDKMXTF-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21F3N6O3/c21-20(22,23)12-32-17-8-16(25-13-4-3-6-28(10-13)18(31)11-30)26-19(27-17)14-9-24-29-7-2-1-5-15(14)29/h1-2,5,7-9,13,30H,3-4,6,10-12H2,(H,25,26,27)/t13-/m1/s1.
What are the key properties of 2-hydroxy-1-[(3R)-3-[[2-pyrazolo[1,5-a]pyridin-3-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
2-hydroxy-1-[(3R)-3-[[2-pyrazolo[1,5-a]pyridin-3-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 450.42 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(3R)-3-[[2-pyrazolo[1,5-a]pyridin-3-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 155903368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).