4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2,6-trimethylmorpholin-3-one

C20H20F3N5O2 — CID 130363269

IUPAC4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2,6-trimethylmorpholin-3-one
SMILESCC1CN(c2cccc(-c3cc(C(F)(F)F)c4c(N)ncnn34)c2)C(=O)C(C)(C)O1
InChIInChI=1S/C20H20F3N5O2/c1-11-9-27(18(29)19(2,3)30-11)13-6-4-5-12(7-13)15-8-14(20(21,22)23)16-17(24)25-10-26-28(15)16/h4-8,10-11H,9H2,1-3H3,(H2,24,25,26)
InChIKeyTZAWMUUMFQUZLR-UHFFFAOYSA-N
MW419.41 g/mol
LogP3.53
Rot. Bonds2

About 4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2,6-trimethylmorpholin-3-one

4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2,6-trimethylmorpholin-3-one (PubChem CID 130363269) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2,6-trimethylmorpholin-3-one.

Molecular Properties

Compound Name4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2,6-trimethylmorpholin-3-one
PubChem CID130363269
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2,6-trimethylmorpholin-3-one
SMILESCC1CN(c2cccc(-c3cc(C(F)(F)F)c4c(N)ncnn34)c2)C(=O)C(C)(C)O1
InChIInChI=1S/C20H20F3N5O2/c1-11-9-27(18(29)19(2,3)30-11)13-6-4-5-12(7-13)15-8-14(20(21,22)23)16-17(24)25-10-26-28(15)16/h4-8,10-11H,9H2,1-3H3,(H2,24,25,26)
InChIKeyTZAWMUUMFQUZLR-UHFFFAOYSA-N
XLogP3.53
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-2,2,6-trimethylmorpholin-3-one
CID 130363139
1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one
CID 130362965
acetylene;4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2-dimethylmorpholin-3-one
CID 145068358
4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2,5-trimethylmorpholin-3-one
CID 130363303
1-[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3,4-trimethylpiperazin-2-one
CID 145068535
(6S)-4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one
CID 130363309
(6S)-4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-3,3,6-trimethylpiperazin-2-one
CID 130363109
1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one
CID 130363252
4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one
CID 130363412
4-[4-amino-5-(2,3-dimethylimidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(2,2,6-trimethyl-3-oxomorpholin-4-yl)benzonitrile
CID 130363635
2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide
CID 130362994
4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(difluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one
CID 130362962

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2,6-trimethylmorpholin-3-one?
The IUPAC name of 4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2,6-trimethylmorpholin-3-one (CID 130363269) is 4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2,6-trimethylmorpholin-3-one.
What is the SMILES notation for 4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2,6-trimethylmorpholin-3-one?
The canonical SMILES for 4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2,6-trimethylmorpholin-3-one is CC1CN(c2cccc(-c3cc(C(F)(F)F)c4c(N)ncnn34)c2)C(=O)C(C)(C)O1.
What is the InChIKey of 4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2,6-trimethylmorpholin-3-one?
The InChIKey is TZAWMUUMFQUZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-11-9-27(18(29)19(2,3)30-11)13-6-4-5-12(7-13)15-8-14(20(21,22)23)16-17(24)25-10-26-28(15)16/h4-8,10-11H,9H2,1-3H3,(H2,24,25,26).
What are the key properties of 4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2,6-trimethylmorpholin-3-one?
4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2,6-trimethylmorpholin-3-one has a molecular weight of 419.41 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2,6-trimethylmorpholin-3-one is sourced from PubChem (CID 130363269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).