(2R)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one

C15H16F3N5O3 — CID 178127360

IUPAC(2R)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
SMILESCc1ncc(-c2cc(N[C@H](C)C(=O)N3CC(OC(F)(F)F)C3)ncn2)o1
InChIInChI=1S/C15H16F3N5O3/c1-8(14(24)23-5-10(6-23)26-15(16,17)18)22-13-3-11(20-7-21-13)12-4-19-9(2)25-12/h3-4,7-8,10H,5-6H2,1-2H3,(H,20,21,22)/t8-/m1/s1
InChIKeyNBXRJHDTWYITGI-MRVPVSSYSA-N
MW371.32 g/mol
LogP1.99
Rot. Bonds5

About (2R)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one

(2R)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (PubChem CID 178127360) has the molecular formula C15H16F3N5O3 and a molecular weight of 371.32 g/mol. Its IUPAC name is (2R)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
PubChem CID178127360
Molecular FormulaC15H16F3N5O3
Molecular Weight371.32 g/mol
Exact Mass371.12
IUPAC Name(2R)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
SMILESCc1ncc(-c2cc(N[C@H](C)C(=O)N3CC(OC(F)(F)F)C3)ncn2)o1
InChIInChI=1S/C15H16F3N5O3/c1-8(14(24)23-5-10(6-23)26-15(16,17)18)22-13-3-11(20-7-21-13)12-4-19-9(2)25-12/h3-4,7-8,10H,5-6H2,1-2H3,(H,20,21,22)/t8-/m1/s1
InChIKeyNBXRJHDTWYITGI-MRVPVSSYSA-N
XLogP1.99
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (CID 178127360) is (2R)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one is Cc1ncc(-c2cc(N[C@H](C)C(=O)N3CC(OC(F)(F)F)C3)ncn2)o1.
What is the InChIKey of (2R)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The InChIKey is NBXRJHDTWYITGI-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H16F3N5O3/c1-8(14(24)23-5-10(6-23)26-15(16,17)18)22-13-3-11(20-7-21-13)12-4-19-9(2)25-12/h3-4,7-8,10H,5-6H2,1-2H3,(H,20,21,22)/t8-/m1/s1.
What are the key properties of (2R)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
(2R)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one has a molecular weight of 371.32 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-1-[3-(trifluoromethoxy)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 178127360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).