2-[3-[5-amino-6-(5-methyl-1H-pyrazol-4-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-1,1,1,4,4,4-hexafluorobutane-2,3-diol;2,2,2-trifluoroacetic acid

C21H18F9N5O4 — CID 175698595

IUPAC2-[3-[5-amino-6-(5-methyl-1H-pyrazol-4-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-1,1,1,4,4,4-hexafluorobutane-2,3-diol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[2H]C([2H])([2H])c1ccc(C(O)(C(O)C(F)(F)F)C(F)(F)F)cc1-c1cnc(N)c(-c2cn[nH]c2C)n1
InChIInChI=1S/C19H17F6N5O2.C2HF3O2/c1-8-3-4-10(17(32,19(23,24)25)16(31)18(20,21)22)5-11(8)13-7-27-15(26)14(29-13)12-6-28-30-9(12)2;3-2(4,5)1(6)7/h3-7,16,31-32H,1-2H3,(H2,26,27)(H,28,30);(H,6,7)/i1D3;
InChIKeyFCEGUNQREUHQJR-NIIDSAIPSA-N
MW578.41 g/mol
LogP4.04
Rot. Bonds5

About 2-[3-[5-amino-6-(5-methyl-1H-pyrazol-4-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-1,1,1,4,4,4-hexafluorobutane-2,3-diol;2,2,2-trifluoroacetic acid

2-[3-[5-amino-6-(5-methyl-1H-pyrazol-4-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-1,1,1,4,4,4-hexafluorobutane-2,3-diol;2,2,2-trifluoroacetic acid (PubChem CID 175698595) has the molecular formula C21H18F9N5O4 and a molecular weight of 578.41 g/mol. Its IUPAC name is 2-[3-[5-amino-6-(5-methyl-1H-pyrazol-4-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-1,1,1,4,4,4-hexafluorobutane-2,3-diol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[5-amino-6-(5-methyl-1H-pyrazol-4-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-1,1,1,4,4,4-hexafluorobutane-2,3-diol;2,2,2-trifluoroacetic acid
PubChem CID175698595
Molecular FormulaC21H18F9N5O4
Molecular Weight578.41 g/mol
Exact Mass578.14
IUPAC Name2-[3-[5-amino-6-(5-methyl-1H-pyrazol-4-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-1,1,1,4,4,4-hexafluorobutane-2,3-diol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[2H]C([2H])([2H])c1ccc(C(O)(C(O)C(F)(F)F)C(F)(F)F)cc1-c1cnc(N)c(-c2cn[nH]c2C)n1
InChIInChI=1S/C19H17F6N5O2.C2HF3O2/c1-8-3-4-10(17(32,19(23,24)25)16(31)18(20,21)22)5-11(8)13-7-27-15(26)14(29-13)12-6-28-30-9(12)2;3-2(4,5)1(6)7/h3-7,16,31-32H,1-2H3,(H2,26,27)(H,28,30);(H,6,7)/i1D3;
InChIKeyFCEGUNQREUHQJR-NIIDSAIPSA-N
XLogP4.04
TPSA158.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.41
LogP ≤ 54.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-6-(5-methyl-1H-pyrazol-4-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-1,1,1,4,4,4-hexafluorobutane-2,3-diol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[5-amino-6-(5-methyl-1H-pyrazol-4-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-1,1,1,4,4,4-hexafluorobutane-2,3-diol;2,2,2-trifluoroacetic acid (CID 175698595) is 2-[3-[5-amino-6-(5-methyl-1H-pyrazol-4-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-1,1,1,4,4,4-hexafluorobutane-2,3-diol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[5-amino-6-(5-methyl-1H-pyrazol-4-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-1,1,1,4,4,4-hexafluorobutane-2,3-diol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[5-amino-6-(5-methyl-1H-pyrazol-4-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-1,1,1,4,4,4-hexafluorobutane-2,3-diol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[2H]C([2H])([2H])c1ccc(C(O)(C(O)C(F)(F)F)C(F)(F)F)cc1-c1cnc(N)c(-c2cn[nH]c2C)n1.
What is the InChIKey of 2-[3-[5-amino-6-(5-methyl-1H-pyrazol-4-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-1,1,1,4,4,4-hexafluorobutane-2,3-diol;2,2,2-trifluoroacetic acid?
The InChIKey is FCEGUNQREUHQJR-NIIDSAIPSA-N. The full InChI is InChI=1S/C19H17F6N5O2.C2HF3O2/c1-8-3-4-10(17(32,19(23,24)25)16(31)18(20,21)22)5-11(8)13-7-27-15(26)14(29-13)12-6-28-30-9(12)2;3-2(4,5)1(6)7/h3-7,16,31-32H,1-2H3,(H2,26,27)(H,28,30);(H,6,7)/i1D3;.
What are the key properties of 2-[3-[5-amino-6-(5-methyl-1H-pyrazol-4-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-1,1,1,4,4,4-hexafluorobutane-2,3-diol;2,2,2-trifluoroacetic acid?
2-[3-[5-amino-6-(5-methyl-1H-pyrazol-4-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-1,1,1,4,4,4-hexafluorobutane-2,3-diol;2,2,2-trifluoroacetic acid has a molecular weight of 578.41 g/mol, XLogP of 4.04, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-amino-6-(5-methyl-1H-pyrazol-4-yl)pyrazin-2-yl]-4-(trideuteriomethyl)phenyl]-1,1,1,4,4,4-hexafluorobutane-2,3-diol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175698595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).