4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S)-2,2,5-trimethyl-3-oxomorpholin-4-yl]benzonitrile

C21H19F3N6O2 — CID 130363024

IUPAC4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S)-2,2,5-trimethyl-3-oxomorpholin-4-yl]benzonitrile
SMILESC[C@H]1COC(C)(C)C(=O)N1c1cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)ccc1C#N
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)/t11-/m0/s1
InChIKeyZCTOUSIBFSPSOQ-NSHDSACASA-N
MW444.42 g/mol
LogP3.40
Rot. Bonds2

About 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S)-2,2,5-trimethyl-3-oxomorpholin-4-yl]benzonitrile

4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S)-2,2,5-trimethyl-3-oxomorpholin-4-yl]benzonitrile (PubChem CID 130363024) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S)-2,2,5-trimethyl-3-oxomorpholin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S)-2,2,5-trimethyl-3-oxomorpholin-4-yl]benzonitrile
PubChem CID130363024
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S)-2,2,5-trimethyl-3-oxomorpholin-4-yl]benzonitrile
SMILESC[C@H]1COC(C)(C)C(=O)N1c1cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)ccc1C#N
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)/t11-/m0/s1
InChIKeyZCTOUSIBFSPSOQ-NSHDSACASA-N
XLogP3.40
TPSA109.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
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-[(5S)-2,2,5-trimethyl-3-oxomorpholin-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-[(5S)-2,2,5-trimethyl-3-oxomorpholin-4-yl]benzonitrile?
The IUPAC name of 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S)-2,2,5-trimethyl-3-oxomorpholin-4-yl]benzonitrile (CID 130363024) is 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S)-2,2,5-trimethyl-3-oxomorpholin-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-[(5S)-2,2,5-trimethyl-3-oxomorpholin-4-yl]benzonitrile?
The canonical SMILES for 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S)-2,2,5-trimethyl-3-oxomorpholin-4-yl]benzonitrile is C[C@H]1COC(C)(C)C(=O)N1c1cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)ccc1C#N.
What is the InChIKey of 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S)-2,2,5-trimethyl-3-oxomorpholin-4-yl]benzonitrile?
The InChIKey is ZCTOUSIBFSPSOQ-NSHDSACASA-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)/t11-/m0/s1.
What are the key properties of 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S)-2,2,5-trimethyl-3-oxomorpholin-4-yl]benzonitrile?
4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S)-2,2,5-trimethyl-3-oxomorpholin-4-yl]benzonitrile has a molecular weight of 444.42 g/mol, XLogP of 3.40, 2 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-[(5S)-2,2,5-trimethyl-3-oxomorpholin-4-yl]benzonitrile is sourced from PubChem (CID 130363024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).