1-[3-[4-amino-2-(2-methyl-1,3-oxazol-5-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid

C21H19F5N6O4 — CID 175976653

IUPAC1-[3-[4-amino-2-(2-methyl-1,3-oxazol-5-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid
SMILESCc1ncc(-c2nc(N)c3ncc(-c4cc(C(F)(F)C(C)O)ccc4C)n3n2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18F2N6O2.C2HF3O2/c1-9-4-5-12(19(20,21)10(2)28)6-13(9)14-7-24-18-16(22)25-17(26-27(14)18)15-8-23-11(3)29-15;3-2(4,5)1(6)7/h4-8,10,28H,1-3H3,(H2,22,25,26);(H,6,7)
InChIKeyQQTNZOQLIWKYOK-UHFFFAOYSA-N
MW514.41 g/mol
LogP3.75
Rot. Bonds4

About 1-[3-[4-amino-2-(2-methyl-1,3-oxazol-5-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid

1-[3-[4-amino-2-(2-methyl-1,3-oxazol-5-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 175976653) has the molecular formula C21H19F5N6O4 and a molecular weight of 514.41 g/mol. Its IUPAC name is 1-[3-[4-amino-2-(2-methyl-1,3-oxazol-5-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-[4-amino-2-(2-methyl-1,3-oxazol-5-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid
PubChem CID175976653
Molecular FormulaC21H19F5N6O4
Molecular Weight514.41 g/mol
Exact Mass514.14
IUPAC Name1-[3-[4-amino-2-(2-methyl-1,3-oxazol-5-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid
SMILESCc1ncc(-c2nc(N)c3ncc(-c4cc(C(F)(F)C(C)O)ccc4C)n3n2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18F2N6O2.C2HF3O2/c1-9-4-5-12(19(20,21)10(2)28)6-13(9)14-7-24-18-16(22)25-17(26-27(14)18)15-8-23-11(3)29-15;3-2(4,5)1(6)7/h4-8,10,28H,1-3H3,(H2,22,25,26);(H,6,7)
InChIKeyQQTNZOQLIWKYOK-UHFFFAOYSA-N
XLogP3.75
TPSA152.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[3-[4-amino-2-(2-methyl-1,3-oxazol-5-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

US10738057, Example 52
CID 138576560
2-[3-[4-Amino-2-(2-methyl-1,3-oxazol-5-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid
CID 138619392
[2-[3-[4-Amino-2-(2-methyl-1,3-oxazol-5-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-yl] 2,2,2-trifluoroacetate
CID 138619394
[2-[3-[4-Amino-2-(2-methyl-1,3-oxazol-5-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoro-2-hydroxypropyl] 2,2,2-trifluoroacetate
CID 141672518
[3-[3-[4-Amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoro-2-hydroxypropyl] 2,2,2-trifluoroacetate
CID 168148360
3-[3-[8-Amino-6-(2-methyl-1,3-oxazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol
CID 168148362
[3-[3-(4-Amino-2-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methylphenyl]-1,1,3,3-tetrafluoro-2-hydroxypropyl] 2,2,2-trifluoroacetate
CID 168148390
1-[3-[8-Amino-6-(2-methyl-1,3-oxazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol
CID 175976655
1-[3-[4-Amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid
CID 175976666
1-[3-[8-Amino-6-[2-(trideuteriomethyl)pyrazol-3-yl]imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid
CID 176047203
1-[3-[4-Amino-2-(2-methyl-1,3-oxazol-5-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol
CID 175976654

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-2-(2-methyl-1,3-oxazol-5-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-[4-amino-2-(2-methyl-1,3-oxazol-5-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid (CID 175976653) is 1-[3-[4-amino-2-(2-methyl-1,3-oxazol-5-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-[4-amino-2-(2-methyl-1,3-oxazol-5-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-[4-amino-2-(2-methyl-1,3-oxazol-5-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid is Cc1ncc(-c2nc(N)c3ncc(-c4cc(C(F)(F)C(C)O)ccc4C)n3n2)o1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-[4-amino-2-(2-methyl-1,3-oxazol-5-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid?
The InChIKey is QQTNZOQLIWKYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N6O2.C2HF3O2/c1-9-4-5-12(19(20,21)10(2)28)6-13(9)14-7-24-18-16(22)25-17(26-27(14)18)15-8-23-11(3)29-15;3-2(4,5)1(6)7/h4-8,10,28H,1-3H3,(H2,22,25,26);(H,6,7).
What are the key properties of 1-[3-[4-amino-2-(2-methyl-1,3-oxazol-5-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid?
1-[3-[4-amino-2-(2-methyl-1,3-oxazol-5-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 514.41 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-2-(2-methyl-1,3-oxazol-5-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175976653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).