2-[3-[8-amino-6-(2-methylpyrazol-3-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1-difluorobutan-2-ol;2,2,2-trifluoroacetic acid

C23H23F5N6O3 — CID 138619550

IUPAC2-[3-[8-amino-6-(2-methylpyrazol-3-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1-difluorobutan-2-ol;2,2,2-trifluoroacetic acid
SMILESCCC(O)(c1ccc(C)c(-c2cnc3c(N)nc(-c4ccnn4C)cn23)c1)C(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22F2N6O.C2HF3O2/c1-4-21(30,20(22)23)13-6-5-12(2)14(9-13)17-10-25-19-18(24)27-15(11-29(17)19)16-7-8-26-28(16)3;3-2(4,5)1(6)7/h5-11,20,30H,4H2,1-3H3,(H2,24,27);(H,6,7)
InChIKeyBYDRBTXIWBBBMX-UHFFFAOYSA-N
MW526.47 g/mol
LogP4.18
Rot. Bonds5

About 2-[3-[8-amino-6-(2-methylpyrazol-3-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1-difluorobutan-2-ol;2,2,2-trifluoroacetic acid

2-[3-[8-amino-6-(2-methylpyrazol-3-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1-difluorobutan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 138619550) has the molecular formula C23H23F5N6O3 and a molecular weight of 526.47 g/mol. Its IUPAC name is 2-[3-[8-amino-6-(2-methylpyrazol-3-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1-difluorobutan-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[8-amino-6-(2-methylpyrazol-3-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1-difluorobutan-2-ol;2,2,2-trifluoroacetic acid
PubChem CID138619550
Molecular FormulaC23H23F5N6O3
Molecular Weight526.47 g/mol
Exact Mass526.18
IUPAC Name2-[3-[8-amino-6-(2-methylpyrazol-3-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1-difluorobutan-2-ol;2,2,2-trifluoroacetic acid
SMILESCCC(O)(c1ccc(C)c(-c2cnc3c(N)nc(-c4ccnn4C)cn23)c1)C(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22F2N6O.C2HF3O2/c1-4-21(30,20(22)23)13-6-5-12(2)14(9-13)17-10-25-19-18(24)27-15(11-29(17)19)16-7-8-26-28(16)3;3-2(4,5)1(6)7/h5-11,20,30H,4H2,1-3H3,(H2,24,27);(H,6,7)
InChIKeyBYDRBTXIWBBBMX-UHFFFAOYSA-N
XLogP4.18
TPSA131.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.47
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[3-[8-amino-6-(2-methylpyrazol-3-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1-difluorobutan-2-ol;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[6-(2-hydroxypropan-2-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 91933887
N-[6-(hydroxymethyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118408591
US10208047, Example 27
CID 121457543
(4-(3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl)phenyl)methanol
CID 49797814
2-[4-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)triazol-4-yl]phenyl]propan-2-ol
CID 127028197
1-[4-[8-amino-3-(1H-pyrazol-5-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]-1-phenylethanol
CID 57960822
1-[4-Methyl-3-(7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]cyclobutan-1-ol
CID 89968351
2-[4-Methyl-3-(7-methyl-11-propan-2-yl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]propan-2-ol
CID 89968358
US10208047, Example 1
CID 121456181
US10214546, Example 35
CID 121456504
US10208047, Example 4
CID 121461230
US10208047, Example 21
CID 121461231

Frequently Asked Questions

What is the IUPAC name of 2-[3-[8-amino-6-(2-methylpyrazol-3-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1-difluorobutan-2-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[8-amino-6-(2-methylpyrazol-3-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1-difluorobutan-2-ol;2,2,2-trifluoroacetic acid (CID 138619550) is 2-[3-[8-amino-6-(2-methylpyrazol-3-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1-difluorobutan-2-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[8-amino-6-(2-methylpyrazol-3-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1-difluorobutan-2-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[8-amino-6-(2-methylpyrazol-3-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1-difluorobutan-2-ol;2,2,2-trifluoroacetic acid is CCC(O)(c1ccc(C)c(-c2cnc3c(N)nc(-c4ccnn4C)cn23)c1)C(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[8-amino-6-(2-methylpyrazol-3-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1-difluorobutan-2-ol;2,2,2-trifluoroacetic acid?
The InChIKey is BYDRBTXIWBBBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O.C2HF3O2/c1-4-21(30,20(22)23)13-6-5-12(2)14(9-13)17-10-25-19-18(24)27-15(11-29(17)19)16-7-8-26-28(16)3;3-2(4,5)1(6)7/h5-11,20,30H,4H2,1-3H3,(H2,24,27);(H,6,7).
What are the key properties of 2-[3-[8-amino-6-(2-methylpyrazol-3-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1-difluorobutan-2-ol;2,2,2-trifluoroacetic acid?
2-[3-[8-amino-6-(2-methylpyrazol-3-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1-difluorobutan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 526.47 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[8-amino-6-(2-methylpyrazol-3-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1-difluorobutan-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138619550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).