4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[2,2,3-trideuterio-6,6-dimethyl-5-oxo-3-(trideuteriomethyl)morpholin-4-yl]benzonitrile

C21H19F3N6O2 — CID 130363592

IUPAC4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[2,2,3-trideuterio-6,6-dimethyl-5-oxo-3-(trideuteriomethyl)morpholin-4-yl]benzonitrile
SMILES[2H]C([2H])([2H])C1([2H])N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)C(=O)C(C)(C)OC1([2H])[2H]
InChIInChI=1S/C21H19F3N6O2/c1-11-9-32-20(2,3)19(31)29(11)15-6-12(4-5-13(15)8-25)16-7-14(21(22,23)24)17-18(26)27-10-28-30(16)17/h4-7,10-11H,9H2,1-3H3,(H2,26,27,28)/i1D3,9D2,11D
InChIKeyZCTOUSIBFSPSOQ-MGJRLMBMSA-N
MW450.45 g/mol
LogP3.40
Rot. Bonds3

About 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[2,2,3-trideuterio-6,6-dimethyl-5-oxo-3-(trideuteriomethyl)morpholin-4-yl]benzonitrile

4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[2,2,3-trideuterio-6,6-dimethyl-5-oxo-3-(trideuteriomethyl)morpholin-4-yl]benzonitrile (PubChem CID 130363592) has the molecular formula C21H19F3N6O2 and a molecular weight of 450.45 g/mol. Its IUPAC name is 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[2,2,3-trideuterio-6,6-dimethyl-5-oxo-3-(trideuteriomethyl)morpholin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[2,2,3-trideuterio-6,6-dimethyl-5-oxo-3-(trideuteriomethyl)morpholin-4-yl]benzonitrile
PubChem CID130363592
Molecular FormulaC21H19F3N6O2
Molecular Weight450.45 g/mol
Exact Mass450.19
IUPAC Name4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[2,2,3-trideuterio-6,6-dimethyl-5-oxo-3-(trideuteriomethyl)morpholin-4-yl]benzonitrile
SMILES[2H]C([2H])([2H])C1([2H])N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)C(=O)C(C)(C)OC1([2H])[2H]
InChIInChI=1S/C21H19F3N6O2/c1-11-9-32-20(2,3)19(31)29(11)15-6-12(4-5-13(15)8-25)16-7-14(21(22,23)24)17-18(26)27-10-28-30(16)17/h4-7,10-11H,9H2,1-3H3,(H2,26,27,28)/i1D3,9D2,11D
InChIKeyZCTOUSIBFSPSOQ-MGJRLMBMSA-N
XLogP3.40
TPSA109.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[2,2,3-trideuterio-6,6-dimethyl-5-oxo-3-(trideuteriomethyl)morpholin-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[2,2,3-trideuterio-6,6-dimethyl-5-oxo-3-(trideuteriomethyl)morpholin-4-yl]benzonitrile?
The IUPAC name of 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[2,2,3-trideuterio-6,6-dimethyl-5-oxo-3-(trideuteriomethyl)morpholin-4-yl]benzonitrile (CID 130363592) is 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[2,2,3-trideuterio-6,6-dimethyl-5-oxo-3-(trideuteriomethyl)morpholin-4-yl]benzonitrile.
What is the SMILES notation for 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[2,2,3-trideuterio-6,6-dimethyl-5-oxo-3-(trideuteriomethyl)morpholin-4-yl]benzonitrile?
The canonical SMILES for 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[2,2,3-trideuterio-6,6-dimethyl-5-oxo-3-(trideuteriomethyl)morpholin-4-yl]benzonitrile is [2H]C([2H])([2H])C1([2H])N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)C(=O)C(C)(C)OC1([2H])[2H].
What is the InChIKey of 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[2,2,3-trideuterio-6,6-dimethyl-5-oxo-3-(trideuteriomethyl)morpholin-4-yl]benzonitrile?
The InChIKey is ZCTOUSIBFSPSOQ-MGJRLMBMSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-11-9-32-20(2,3)19(31)29(11)15-6-12(4-5-13(15)8-25)16-7-14(21(22,23)24)17-18(26)27-10-28-30(16)17/h4-7,10-11H,9H2,1-3H3,(H2,26,27,28)/i1D3,9D2,11D.
What are the key properties of 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[2,2,3-trideuterio-6,6-dimethyl-5-oxo-3-(trideuteriomethyl)morpholin-4-yl]benzonitrile?
4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[2,2,3-trideuterio-6,6-dimethyl-5-oxo-3-(trideuteriomethyl)morpholin-4-yl]benzonitrile has a molecular weight of 450.45 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[2,2,3-trideuterio-6,6-dimethyl-5-oxo-3-(trideuteriomethyl)morpholin-4-yl]benzonitrile is sourced from PubChem (CID 130363592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).