2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-(trideuteriomethyl)phenyl]-1,1,1-trifluorobutane-2,3-diol;2,2,2-trifluoroacetic acid

C20H17F9N4O4 — CID 138562242

IUPAC2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-(trideuteriomethyl)phenyl]-1,1,1-trifluorobutane-2,3-diol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[2H]C([2H])([2H])c1ccc(C(O)(C(C)O)C(F)(F)F)cc1-c1cnc2c(N)nc(C(F)(F)F)cn12
InChIInChI=1S/C18H16F6N4O2.C2HF3O2/c1-8-3-4-10(16(30,9(2)29)18(22,23)24)5-11(8)12-6-26-15-14(25)27-13(7-28(12)15)17(19,20)21;3-2(4,5)1(6)7/h3-7,9,29-30H,1-2H3,(H2,25,27);(H,6,7)/i1D3;
InChIKeyJYPXVMNEFJBUQB-NIIDSAIPSA-N
MW551.38 g/mol
LogP4.07
Rot. Bonds4

About 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-(trideuteriomethyl)phenyl]-1,1,1-trifluorobutane-2,3-diol;2,2,2-trifluoroacetic acid

2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-(trideuteriomethyl)phenyl]-1,1,1-trifluorobutane-2,3-diol;2,2,2-trifluoroacetic acid (PubChem CID 138562242) has the molecular formula C20H17F9N4O4 and a molecular weight of 551.38 g/mol. Its IUPAC name is 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-(trideuteriomethyl)phenyl]-1,1,1-trifluorobutane-2,3-diol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-(trideuteriomethyl)phenyl]-1,1,1-trifluorobutane-2,3-diol;2,2,2-trifluoroacetic acid
PubChem CID138562242
Molecular FormulaC20H17F9N4O4
Molecular Weight551.38 g/mol
Exact Mass551.13
IUPAC Name2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-(trideuteriomethyl)phenyl]-1,1,1-trifluorobutane-2,3-diol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[2H]C([2H])([2H])c1ccc(C(O)(C(C)O)C(F)(F)F)cc1-c1cnc2c(N)nc(C(F)(F)F)cn12
InChIInChI=1S/C18H16F6N4O2.C2HF3O2/c1-8-3-4-10(16(30,9(2)29)18(22,23)24)5-11(8)12-6-26-15-14(25)27-13(7-28(12)15)17(19,20)21;3-2(4,5)1(6)7/h3-7,9,29-30H,1-2H3,(H2,25,27);(H,6,7)/i1D3;
InChIKeyJYPXVMNEFJBUQB-NIIDSAIPSA-N
XLogP4.07
TPSA133.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.38
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-(trideuteriomethyl)phenyl]-1,1,1-trifluorobutane-2,3-diol;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[6-[3-(hydroxymethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-8-yl]acetamide
CID 49790220
1-[3-[7-[3-(2-Hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 44549024
1-[3-[7-[4-(2-Hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68168865
US10208047, Example 1
CID 121456181
US10208047, Example 4
CID 121461230
US10208047, Example 21
CID 121461231
US10208047, Example 5
CID 121461235
US10208047, Example 18
CID 121461238
US10208047, Example 17
CID 121461239
US10208047, Example 15
CID 121461252
US10208047, Example 14
CID 121461255
US10208047, Example 33
CID 121461260

Frequently Asked Questions

What is the IUPAC name of 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-(trideuteriomethyl)phenyl]-1,1,1-trifluorobutane-2,3-diol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-(trideuteriomethyl)phenyl]-1,1,1-trifluorobutane-2,3-diol;2,2,2-trifluoroacetic acid (CID 138562242) is 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-(trideuteriomethyl)phenyl]-1,1,1-trifluorobutane-2,3-diol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-(trideuteriomethyl)phenyl]-1,1,1-trifluorobutane-2,3-diol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-(trideuteriomethyl)phenyl]-1,1,1-trifluorobutane-2,3-diol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[2H]C([2H])([2H])c1ccc(C(O)(C(C)O)C(F)(F)F)cc1-c1cnc2c(N)nc(C(F)(F)F)cn12.
What is the InChIKey of 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-(trideuteriomethyl)phenyl]-1,1,1-trifluorobutane-2,3-diol;2,2,2-trifluoroacetic acid?
The InChIKey is JYPXVMNEFJBUQB-NIIDSAIPSA-N. The full InChI is InChI=1S/C18H16F6N4O2.C2HF3O2/c1-8-3-4-10(16(30,9(2)29)18(22,23)24)5-11(8)12-6-26-15-14(25)27-13(7-28(12)15)17(19,20)21;3-2(4,5)1(6)7/h3-7,9,29-30H,1-2H3,(H2,25,27);(H,6,7)/i1D3;.
What are the key properties of 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-(trideuteriomethyl)phenyl]-1,1,1-trifluorobutane-2,3-diol;2,2,2-trifluoroacetic acid?
2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-(trideuteriomethyl)phenyl]-1,1,1-trifluorobutane-2,3-diol;2,2,2-trifluoroacetic acid has a molecular weight of 551.38 g/mol, XLogP of 4.07, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-(trideuteriomethyl)phenyl]-1,1,1-trifluorobutane-2,3-diol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138562242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).