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

C21H17F6N5O5 — CID 155355188

IUPAC2-[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
SMILESCc1ccc(C(O)(CO)C(F)(F)F)cc1-c1cnc2c(N)nc(-c3cnco3)cn12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16F3N5O3.C2HF3O2/c1-10-2-3-11(18(29,8-28)19(20,21)22)4-12(10)14-5-25-17-16(23)26-13(7-27(14)17)15-6-24-9-30-15;3-2(4,5)1(6)7/h2-7,9,28-29H,8H2,1H3,(H2,23,26);(H,6,7)
InChIKeyUFOGGXAQMDRVPM-UHFFFAOYSA-N
MW533.39 g/mol
LogP3.32
Rot. Bonds4

About 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

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 (PubChem CID 155355188) has the molecular formula C21H17F6N5O5 and a molecular weight of 533.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID155355188
Molecular FormulaC21H17F6N5O5
Molecular Weight533.39 g/mol
Exact Mass533.11
IUPAC Name2-[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
SMILESCc1ccc(C(O)(CO)C(F)(F)F)cc1-c1cnc2c(N)nc(-c3cnco3)cn12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16F3N5O3.C2HF3O2/c1-10-2-3-11(18(29,8-28)19(20,21)22)4-12(10)14-5-25-17-16(23)26-13(7-27(14)17)15-6-24-9-30-15;3-2(4,5)1(6)7/h2-7,9,28-29H,8H2,1H3,(H2,23,26);(H,6,7)
InChIKeyUFOGGXAQMDRVPM-UHFFFAOYSA-N
XLogP3.32
TPSA160.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.39
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

US11225486, Example 71
CID 138561632
US11186580, Example 9
CID 138561869
US10738057, Example 28
CID 138562185
US10738057, Example 8
CID 138562279
US10738057, Example 279
CID 138619342
US10738057, Example 68
CID 138619383
US10738057, Example 62
CID 155884310
US10738057, Example 71
CID 155884313
US10738057, Example 63
CID 155884316
US11225486, Example 68
CID 166595613
US11926616, Example 16
CID 139465723
2-(3-(5-Amino-6-(oxazol-5-yl)pyrazin-2-yl)-4-methylphenyl)-3,3,3-trifluoropropane-1,2-diol trifluoroacetate salt (single enantiomer isolated, believed to be (S)-2-(3-(5-Amino-6-(oxazol-5-yl)pyrazin-2-yl)-4-methylphenyl)-3,3,3-trifluoropropane-1,2-diol)
CID 139465755

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(O)(CO)C(F)(F)F)cc1-c1cnc2c(N)nc(-c3cnco3)cn12.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is UFOGGXAQMDRVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O3.C2HF3O2/c1-10-2-3-11(18(29,8-28)19(20,21)22)4-12(10)14-5-25-17-16(23)26-13(7-27(14)17)15-6-24-9-30-15;3-2(4,5)1(6)7/h2-7,9,28-29H,8H2,1H3,(H2,23,26);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 533.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155355188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).