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

C22H21F3N6O2 — CID 130363397

IUPAC4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S)-5-ethyl-2,2-dimethyl-3-oxomorpholin-4-yl]benzonitrile
SMILESCC[C@H]1COC(C)(C)C(=O)N1c1cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)ccc1C#N
InChIInChI=1S/C22H21F3N6O2/c1-4-14-10-33-21(2,3)20(32)30(14)16-7-12(5-6-13(16)9-26)17-8-15(22(23,24)25)18-19(27)28-11-29-31(17)18/h5-8,11,14H,4,10H2,1-3H3,(H2,27,28,29)/t14-/m0/s1
InChIKeyGGLBMZQGKMGJKM-AWEZNQCLSA-N
MW458.44 g/mol
LogP3.79
Rot. Bonds3

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

4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S)-5-ethyl-2,2-dimethyl-3-oxomorpholin-4-yl]benzonitrile (PubChem CID 130363397) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S)-5-ethyl-2,2-dimethyl-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)-5-ethyl-2,2-dimethyl-3-oxomorpholin-4-yl]benzonitrile
PubChem CID130363397
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S)-5-ethyl-2,2-dimethyl-3-oxomorpholin-4-yl]benzonitrile
SMILESCC[C@H]1COC(C)(C)C(=O)N1c1cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)ccc1C#N
InChIInChI=1S/C22H21F3N6O2/c1-4-14-10-33-21(2,3)20(32)30(14)16-7-12(5-6-13(16)9-26)17-8-15(22(23,24)25)18-19(27)28-11-29-31(17)18/h5-8,11,14H,4,10H2,1-3H3,(H2,27,28,29)/t14-/m0/s1
InChIKeyGGLBMZQGKMGJKM-AWEZNQCLSA-N
XLogP3.79
TPSA109.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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)-5-ethyl-2,2-dimethyl-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)-5-ethyl-2,2-dimethyl-3-oxomorpholin-4-yl]benzonitrile (CID 130363397) is 4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S)-5-ethyl-2,2-dimethyl-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)-5-ethyl-2,2-dimethyl-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)-5-ethyl-2,2-dimethyl-3-oxomorpholin-4-yl]benzonitrile is CC[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)-5-ethyl-2,2-dimethyl-3-oxomorpholin-4-yl]benzonitrile?
The InChIKey is GGLBMZQGKMGJKM-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-4-14-10-33-21(2,3)20(32)30(14)16-7-12(5-6-13(16)9-26)17-8-15(22(23,24)25)18-19(27)28-11-29-31(17)18/h5-8,11,14H,4,10H2,1-3H3,(H2,27,28,29)/t14-/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)-5-ethyl-2,2-dimethyl-3-oxomorpholin-4-yl]benzonitrile?
4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S)-5-ethyl-2,2-dimethyl-3-oxomorpholin-4-yl]benzonitrile has a molecular weight of 458.44 g/mol, XLogP of 3.79, 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-[(5S)-5-ethyl-2,2-dimethyl-3-oxomorpholin-4-yl]benzonitrile is sourced from PubChem (CID 130363397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).