(3R)-3-hydroxy-1-methyl-3-[3-[3-[2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one

C21H20F3N5O3 — CID 170326417

IUPAC(3R)-3-hydroxy-1-methyl-3-[3-[3-[2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cc(-c3cccc(-c4ccnc(NCCC(F)(F)F)n4)c3)no2)C1=O
InChIInChI=1S/C21H20F3N5O3/c1-29-10-7-20(31,18(29)30)17-12-16(28-32-17)14-4-2-3-13(11-14)15-5-8-25-19(27-15)26-9-6-21(22,23)24/h2-5,8,11-12,31H,6-7,9-10H2,1H3,(H,25,26,27)/t20-/m1/s1
InChIKeyGOJLNWFIBBAIAE-HXUWFJFHSA-N
MW447.42 g/mol
LogP3.21
Rot. Bonds6

About (3R)-3-hydroxy-1-methyl-3-[3-[3-[2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one

(3R)-3-hydroxy-1-methyl-3-[3-[3-[2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one (PubChem CID 170326417) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-methyl-3-[3-[3-[2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-1-methyl-3-[3-[3-[2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
PubChem CID170326417
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Name(3R)-3-hydroxy-1-methyl-3-[3-[3-[2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cc(-c3cccc(-c4ccnc(NCCC(F)(F)F)n4)c3)no2)C1=O
InChIInChI=1S/C21H20F3N5O3/c1-29-10-7-20(31,18(29)30)17-12-16(28-32-17)14-4-2-3-13(11-14)15-5-8-25-19(27-15)26-9-6-21(22,23)24/h2-5,8,11-12,31H,6-7,9-10H2,1H3,(H,25,26,27)/t20-/m1/s1
InChIKeyGOJLNWFIBBAIAE-HXUWFJFHSA-N
XLogP3.21
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-1-methyl-3-[3-[3-[2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
The IUPAC name of (3R)-3-hydroxy-1-methyl-3-[3-[3-[2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one (CID 170326417) is (3R)-3-hydroxy-1-methyl-3-[3-[3-[2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-hydroxy-1-methyl-3-[3-[3-[2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for (3R)-3-hydroxy-1-methyl-3-[3-[3-[2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one is CN1CC[C@@](O)(c2cc(-c3cccc(-c4ccnc(NCCC(F)(F)F)n4)c3)no2)C1=O.
What is the InChIKey of (3R)-3-hydroxy-1-methyl-3-[3-[3-[2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
The InChIKey is GOJLNWFIBBAIAE-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-29-10-7-20(31,18(29)30)17-12-16(28-32-17)14-4-2-3-13(11-14)15-5-8-25-19(27-15)26-9-6-21(22,23)24/h2-5,8,11-12,31H,6-7,9-10H2,1H3,(H,25,26,27)/t20-/m1/s1.
What are the key properties of (3R)-3-hydroxy-1-methyl-3-[3-[3-[2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
(3R)-3-hydroxy-1-methyl-3-[3-[3-[2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one has a molecular weight of 447.42 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-1-methyl-3-[3-[3-[2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]phenyl]-1,2-oxazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 170326417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).