[2-[3-[8-amino-6-[3-(hydroxymethyl)cyclobutyl]imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate

C23H22F6N4O3 — CID 138619371

IUPAC[2-[3-[8-amino-6-[3-(hydroxymethyl)cyclobutyl]imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate
SMILESCc1ccc(C(C)(OC(=O)C(F)(F)F)C(F)(F)F)cc1-c1cnc2c(N)nc(C3CC(CO)C3)cn12
InChIInChI=1S/C23H22F6N4O3/c1-11-3-4-14(21(2,23(27,28)29)36-20(35)22(24,25)26)7-15(11)17-8-31-19-18(30)32-16(9-33(17)19)13-5-12(6-13)10-34/h3-4,7-9,12-13,34H,5-6,10H2,1-2H3,(H2,30,32)
InChIKeyQRAIXEMMXOPEGF-UHFFFAOYSA-N
MW516.44 g/mol
LogP4.66
Rot. Bonds5

About [2-[3-[8-amino-6-[3-(hydroxymethyl)cyclobutyl]imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate

[2-[3-[8-amino-6-[3-(hydroxymethyl)cyclobutyl]imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 138619371) has the molecular formula C23H22F6N4O3 and a molecular weight of 516.44 g/mol. Its IUPAC name is [2-[3-[8-amino-6-[3-(hydroxymethyl)cyclobutyl]imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[3-[8-amino-6-[3-(hydroxymethyl)cyclobutyl]imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate
PubChem CID138619371
Molecular FormulaC23H22F6N4O3
Molecular Weight516.44 g/mol
Exact Mass516.16
IUPAC Name[2-[3-[8-amino-6-[3-(hydroxymethyl)cyclobutyl]imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate
SMILESCc1ccc(C(C)(OC(=O)C(F)(F)F)C(F)(F)F)cc1-c1cnc2c(N)nc(C3CC(CO)C3)cn12
InChIInChI=1S/C23H22F6N4O3/c1-11-3-4-14(21(2,23(27,28)29)36-20(35)22(24,25)26)7-15(11)17-8-31-19-18(30)32-16(9-33(17)19)13-5-12(6-13)10-34/h3-4,7-9,12-13,34H,5-6,10H2,1-2H3,(H2,30,32)
InChIKeyQRAIXEMMXOPEGF-UHFFFAOYSA-N
XLogP4.66
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.44
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[3-[8-amino-6-[3-(hydroxymethyl)cyclobutyl]imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10208047, Example 21
CID 121461231
US10208047, Example 23
CID 121461338
US10738057, Example 169
CID 138561173
US10738057, Example 4
CID 138561369
US10738057, Example 56
CID 138561438
US10738057, Example 82
CID 138561469
US10738057, Example 17
CID 138561476
US10738057, Example 76
CID 138561482
US10738057, Example 89
CID 138561488
US10738057, Example 118
CID 138561498
US10738057, Example 78
CID 138561575
US10738057, Example 15
CID 138561635

Frequently Asked Questions

What is the IUPAC name of [2-[3-[8-amino-6-[3-(hydroxymethyl)cyclobutyl]imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[3-[8-amino-6-[3-(hydroxymethyl)cyclobutyl]imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate (CID 138619371) is [2-[3-[8-amino-6-[3-(hydroxymethyl)cyclobutyl]imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[3-[8-amino-6-[3-(hydroxymethyl)cyclobutyl]imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[3-[8-amino-6-[3-(hydroxymethyl)cyclobutyl]imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate is Cc1ccc(C(C)(OC(=O)C(F)(F)F)C(F)(F)F)cc1-c1cnc2c(N)nc(C3CC(CO)C3)cn12.
What is the InChIKey of [2-[3-[8-amino-6-[3-(hydroxymethyl)cyclobutyl]imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is QRAIXEMMXOPEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N4O3/c1-11-3-4-14(21(2,23(27,28)29)36-20(35)22(24,25)26)7-15(11)17-8-31-19-18(30)32-16(9-33(17)19)13-5-12(6-13)10-34/h3-4,7-9,12-13,34H,5-6,10H2,1-2H3,(H2,30,32).
What are the key properties of [2-[3-[8-amino-6-[3-(hydroxymethyl)cyclobutyl]imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate?
[2-[3-[8-amino-6-[3-(hydroxymethyl)cyclobutyl]imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 516.44 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[8-amino-6-[3-(hydroxymethyl)cyclobutyl]imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 138619371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).