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

C21H22F3N5O4S — CID 130363303

IUPAC4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2,5-trimethylmorpholin-3-one
SMILESCC1COC(C)(C)C(=O)N1c1cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)ccc1S(C)(=O)=O
InChIInChI=1S/C21H22F3N5O4S/c1-11-9-33-20(2,3)19(30)28(11)15-7-12(5-6-16(15)34(4,31)32)14-8-13(21(22,23)24)17-18(25)26-10-27-29(14)17/h5-8,10-11H,9H2,1-4H3,(H2,25,26,27)
InChIKeyZPGGMNYQICSUJI-UHFFFAOYSA-N
MW497.50 g/mol
LogP2.93
Rot. Bonds3

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

4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2,5-trimethylmorpholin-3-one (PubChem CID 130363303) has the molecular formula C21H22F3N5O4S and a molecular weight of 497.50 g/mol. Its IUPAC name is 4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2,5-trimethylmorpholin-3-one.

Molecular Properties

Compound Name4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2,5-trimethylmorpholin-3-one
PubChem CID130363303
Molecular FormulaC21H22F3N5O4S
Molecular Weight497.50 g/mol
Exact Mass497.13
IUPAC Name4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2,5-trimethylmorpholin-3-one
SMILESCC1COC(C)(C)C(=O)N1c1cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)ccc1S(C)(=O)=O
InChIInChI=1S/C21H22F3N5O4S/c1-11-9-33-20(2,3)19(30)28(11)15-7-12(5-6-16(15)34(4,31)32)14-8-13(21(22,23)24)17-18(25)26-10-27-29(14)17/h5-8,10-11H,9H2,1-4H3,(H2,25,26,27)
InChIKeyZPGGMNYQICSUJI-UHFFFAOYSA-N
XLogP2.93
TPSA119.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2,5-trimethylmorpholin-3-one with MolForge

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Related Compounds

US10214537, Example 654
CID 130363024
US10214537, Example 734
CID 130363397
US10214537, Example 709
CID 130363568
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
4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(6S)-2,2,6-trimethyl-3-oxomorpholin-4-yl]benzonitrile
CID 137639310
4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5R,6S)-2,2,5,6-tetramethyl-3-oxomorpholin-4-yl]benzonitrile
CID 137647875
4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(6R)-6-ethyl-2,2-dimethyl-3-oxomorpholin-4-yl]benzonitrile
CID 137650719
4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(5S,6R)-2,2,5,6-tetramethyl-3-oxomorpholin-4-yl]benzonitrile
CID 137653443
US10214537, Example 629
CID 130363224
4-Acetyl-1-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methylsulfonylphenyl]-3,3-dimethylpiperazin-2-one
CID 137647525
4-[4-Amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(2,2-dimethyl-3-oxomorpholin-4-yl)benzonitrile
CID 137654937
US10214537, Example 704
CID 130363026

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2,5-trimethylmorpholin-3-one?
The IUPAC name of 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) is 4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2,5-trimethylmorpholin-3-one.
What is the SMILES notation for 4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2,5-trimethylmorpholin-3-one?
The canonical SMILES for 4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2,5-trimethylmorpholin-3-one is CC1COC(C)(C)C(=O)N1c1cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)ccc1S(C)(=O)=O.
What is the InChIKey of 4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2,5-trimethylmorpholin-3-one?
The InChIKey is ZPGGMNYQICSUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O4S/c1-11-9-33-20(2,3)19(30)28(11)15-7-12(5-6-16(15)34(4,31)32)14-8-13(21(22,23)24)17-18(25)26-10-27-29(14)17/h5-8,10-11H,9H2,1-4H3,(H2,25,26,27).
What are the key properties of 4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2,5-trimethylmorpholin-3-one?
4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2,5-trimethylmorpholin-3-one has a molecular weight of 497.50 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2,5-trimethylmorpholin-3-one is sourced from PubChem (CID 130363303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).