5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]ethoxy]pyridine-3-carbonitrile

C25H25F3N6O4 — CID 178097231

About 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]ethoxy]pyridine-3-carbonitrile

5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]ethoxy]pyridine-3-carbonitrile (PubChem CID 178097231) has the molecular formula C25H25F3N6O4 and a molecular weight of 530.51 g/mol. Its IUPAC name is 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]ethoxy]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]ethoxy]pyridine-3-carbonitrile
• PubChem CID: 178097231
• Molecular Formula: C25H25F3N6O4
• Molecular Weight: 530.51 g/mol
• Exact Mass: 530.19
• IUPAC Name: 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]ethoxy]pyridine-3-carbonitrile
• SMILES: Cc1nc2nc(C(F)(F)F)c([C@H](C)Oc3ncc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3C#N)cc2c(=O)n1C
• InChI: InChI=1S/C25H25F3N6O4/c1-12-10-34(11-13(2)37-12)23(35)17-6-16(8-29)22(30-9-17)38-14(3)18-7-19-21(32-20(18)25(26,27)28)31-15(4)33(5)24(19)36/h6-7,9,12-14H,10-11H2,1-5H3/t12-,13+,14-/m0/s1
• InChIKey: HONWAILCIJMEMK-MJBXVCDLSA-N
• XLogP: 3.31
• TPSA: 123.23 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.51
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]ethoxy]pyridine-3-carbonitrile?

The IUPAC name of 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]ethoxy]pyridine-3-carbonitrile (CID 178097231) is 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]ethoxy]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]ethoxy]pyridine-3-carbonitrile?

The canonical SMILES for 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]ethoxy]pyridine-3-carbonitrile is Cc1nc2nc(C(F)(F)F)c([C@H](C)Oc3ncc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3C#N)cc2c(=O)n1C.

What is the InChIKey of 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]ethoxy]pyridine-3-carbonitrile?

The InChIKey is HONWAILCIJMEMK-MJBXVCDLSA-N. The full InChI is InChI=1S/C25H25F3N6O4/c1-12-10-34(11-13(2)37-12)23(35)17-6-16(8-29)22(30-9-17)38-14(3)18-7-19-21(32-20(18)25(26,27)28)31-15(4)33(5)24(19)36/h6-7,9,12-14H,10-11H2,1-5H3/t12-,13+,14-/m0/s1.

What are the key properties of 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]ethoxy]pyridine-3-carbonitrile?

5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]ethoxy]pyridine-3-carbonitrile has a molecular weight of 530.51 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-6-yl]ethoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 178097231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).