[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

C21H17F5N6O3 — CID 138619394

IUPAC[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
SMILESCc1ncc(-c2nc(N)c3ncc(-c4cc(C(C)(OC(=O)C(F)(F)F)C(F)F)ccc4C)n3n2)o1
InChIInChI=1S/C21H17F5N6O3/c1-9-4-5-11(20(3,18(22)23)35-19(33)21(24,25)26)6-12(9)13-7-29-17-15(27)30-16(31-32(13)17)14-8-28-10(2)34-14/h4-8,18H,1-3H3,(H2,27,30,31)
InChIKeyKRZJPMRSIXESOX-UHFFFAOYSA-N
MW496.40 g/mol
LogP4.23
Rot. Bonds5

About [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

[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 (PubChem CID 138619394) has the molecular formula C21H17F5N6O3 and a molecular weight of 496.40 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID138619394
Molecular FormulaC21H17F5N6O3
Molecular Weight496.40 g/mol
Exact Mass496.13
IUPAC Name[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
SMILESCc1ncc(-c2nc(N)c3ncc(-c4cc(C(C)(OC(=O)C(F)(F)F)C(F)F)ccc4C)n3n2)o1
InChIInChI=1S/C21H17F5N6O3/c1-9-4-5-11(20(3,18(22)23)35-19(33)21(24,25)26)6-12(9)13-7-29-17-15(27)30-16(31-32(13)17)14-8-28-10(2)34-14/h4-8,18H,1-3H3,(H2,27,30,31)
InChIKeyKRZJPMRSIXESOX-UHFFFAOYSA-N
XLogP4.23
TPSA121.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

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Related Compounds

US10738057, Example 28
CID 138562185
US10738057, Example 52
CID 138576560
US10738057, Example 68
CID 138619383
US11225486, Example 68
CID 166595613
[1-[3-[8-Amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-2,2,2-trifluoro-1-(1-methyltetrazol-5-yl)ethyl] 2,2,2-trifluoroacetate
CID 138562401
[2-[3-(4-Amino-2-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methylphenyl]-1,1,3,3-tetrafluoropropan-2-yl] 2,2,2-trifluoroacetate
CID 138619340
[2-[3-[4-Amino-2-(2-methylpyrazol-3-yl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-methylphenyl]-1,1-difluoropropan-2-yl] 2,2,2-trifluoroacetate
CID 138619345
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-[8-Amino-6-(2-methylpyrazol-3-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1-difluorobutan-2-yl] 2,2,2-trifluoroacetate
CID 138619553
[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
2-[3-[8-Amino-6-(1,3-oxazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid
CID 155355188
[2-[3-[8-Amino-6-(1,3-oxazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2,2,2-trifluoroacetate
CID 155355189

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1ncc(-c2nc(N)c3ncc(-c4cc(C(C)(OC(=O)C(F)(F)F)C(F)F)ccc4C)n3n2)o1.
What is the InChIKey of [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?
The InChIKey is KRZJPMRSIXESOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N6O3/c1-9-4-5-11(20(3,18(22)23)35-19(33)21(24,25)26)6-12(9)13-7-29-17-15(27)30-16(31-32(13)17)14-8-28-10(2)34-14/h4-8,18H,1-3H3,(H2,27,30,31).
What are the key properties of [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?
[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 has a molecular weight of 496.40 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 138619394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).