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

C16H18F3N5O3 — CID 178126490

IUPAC(2R)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
SMILESCc1ncc(-c2cc(N[C@H](C)C(=O)N3C[C@H](OC(F)(F)F)[C@@H]3C)ncn2)o1
InChIInChI=1S/C16H18F3N5O3/c1-8(15(25)24-6-13(9(24)2)27-16(17,18)19)23-14-4-11(21-7-22-14)12-5-20-10(3)26-12/h4-5,7-9,13H,6H2,1-3H3,(H,21,22,23)/t8-,9+,13+/m1/s1
InChIKeyIOTPUNOLCXXQBU-ZDMBXUJBSA-N
MW385.35 g/mol
LogP2.38
Rot. Bonds5

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

(2R)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (PubChem CID 178126490) has the molecular formula C16H18F3N5O3 and a molecular weight of 385.35 g/mol. Its IUPAC name is (2R)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-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-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
PubChem CID178126490
Molecular FormulaC16H18F3N5O3
Molecular Weight385.35 g/mol
Exact Mass385.14
IUPAC Name(2R)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
SMILESCc1ncc(-c2cc(N[C@H](C)C(=O)N3C[C@H](OC(F)(F)F)[C@@H]3C)ncn2)o1
InChIInChI=1S/C16H18F3N5O3/c1-8(15(25)24-6-13(9(24)2)27-16(17,18)19)23-14-4-11(21-7-22-14)12-5-20-10(3)26-12/h4-5,7-9,13H,6H2,1-3H3,(H,21,22,23)/t8-,9+,13+/m1/s1
InChIKeyIOTPUNOLCXXQBU-ZDMBXUJBSA-N
XLogP2.38
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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-[(2S,3S)-2-methyl-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-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (CID 178126490) is (2R)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-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-[(2S,3S)-2-methyl-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-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one is Cc1ncc(-c2cc(N[C@H](C)C(=O)N3C[C@H](OC(F)(F)F)[C@@H]3C)ncn2)o1.
What is the InChIKey of (2R)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The InChIKey is IOTPUNOLCXXQBU-ZDMBXUJBSA-N. The full InChI is InChI=1S/C16H18F3N5O3/c1-8(15(25)24-6-13(9(24)2)27-16(17,18)19)23-14-4-11(21-7-22-14)12-5-20-10(3)26-12/h4-5,7-9,13H,6H2,1-3H3,(H,21,22,23)/t8-,9+,13+/m1/s1.
What are the key properties of (2R)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
(2R)-2-[[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one has a molecular weight of 385.35 g/mol, XLogP of 2.38, 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-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 178126490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).