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(3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one

C23H21F3N8O3 — CID 170326300

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cc(-c3cccc(-c4ccnc(NC(c5cnn(C)c5)C(F)(F)F)n4)n3)no2)C1=O
InChIInChI=1S/C23H21F3N8O3/c1-33-9-7-22(36,20(33)35)18-10-17(32-37-18)15-5-3-4-14(29-15)16-6-8-27-21(30-16)31-19(23(24,25)26)13-11-28-34(2)12-13/h3-6,8,10-12,19,36H,7,9H2,1-2H3,(H,27,30,31)/t19?,22-/m1/s1
InChIKeyFQPKIEMMZGXUAD-AVKWCDSFSA-N
MW514.47 g/mol
LogP2.69
Rot. Bonds6

About (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one

(3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one (PubChem CID 170326300) has the molecular formula C23H21F3N8O3 and a molecular weight of 514.47 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
PubChem CID170326300
Molecular FormulaC23H21F3N8O3
Molecular Weight514.47 g/mol
Exact Mass514.17
IUPAC Name(3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cc(-c3cccc(-c4ccnc(NC(c5cnn(C)c5)C(F)(F)F)n4)n3)no2)C1=O
InChIInChI=1S/C23H21F3N8O3/c1-33-9-7-22(36,20(33)35)18-10-17(32-37-18)15-5-3-4-14(29-15)16-6-8-27-21(30-16)31-19(23(24,25)26)13-11-28-34(2)12-13/h3-6,8,10-12,19,36H,7,9H2,1-2H3,(H,27,30,31)/t19?,22-/m1/s1
InChIKeyFQPKIEMMZGXUAD-AVKWCDSFSA-N
XLogP2.69
TPSA135.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.47
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
The IUPAC name of (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one (CID 170326300) is (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one is CN1CC[C@@](O)(c2cc(-c3cccc(-c4ccnc(NC(c5cnn(C)c5)C(F)(F)F)n4)n3)no2)C1=O.
What is the InChIKey of (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
The InChIKey is FQPKIEMMZGXUAD-AVKWCDSFSA-N. The full InChI is InChI=1S/C23H21F3N8O3/c1-33-9-7-22(36,20(33)35)18-10-17(32-37-18)15-5-3-4-14(29-15)16-6-8-27-21(30-16)31-19(23(24,25)26)13-11-28-34(2)12-13/h3-6,8,10-12,19,36H,7,9H2,1-2H3,(H,27,30,31)/t19?,22-/m1/s1.
What are the key properties of (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
(3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one has a molecular weight of 514.47 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 170326300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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