3-[5-(3-acetamido-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-8-amino-N-ethylimidazo[1,2-a]pyrazine-6-carboxamide

C21H23F3N6O3 — CID 138562350

IUPAC3-[5-(3-acetamido-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-8-amino-N-ethylimidazo[1,2-a]pyrazine-6-carboxamide
SMILESCCNC(=O)c1cn2c(-c3cc(C(O)(CNC(C)=O)C(F)(F)F)ccc3C)cnc2c(N)n1
InChIInChI=1S/C21H23F3N6O3/c1-4-26-19(32)15-9-30-16(8-27-18(30)17(25)29-15)14-7-13(6-5-11(14)2)20(33,21(22,23)24)10-28-12(3)31/h5-9,33H,4,10H2,1-3H3,(H2,25,29)(H,26,32)(H,28,31)
InChIKeyMJUTXXGSBKRFCK-UHFFFAOYSA-N
MW464.45 g/mol
LogP1.92
Rot. Bonds6

About 3-[5-(3-acetamido-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-8-amino-N-ethylimidazo[1,2-a]pyrazine-6-carboxamide

3-[5-(3-acetamido-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-8-amino-N-ethylimidazo[1,2-a]pyrazine-6-carboxamide (PubChem CID 138562350) has the molecular formula C21H23F3N6O3 and a molecular weight of 464.45 g/mol. Its IUPAC name is 3-[5-(3-acetamido-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-8-amino-N-ethylimidazo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

Compound Name3-[5-(3-acetamido-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-8-amino-N-ethylimidazo[1,2-a]pyrazine-6-carboxamide
PubChem CID138562350
Molecular FormulaC21H23F3N6O3
Molecular Weight464.45 g/mol
Exact Mass464.18
IUPAC Name3-[5-(3-acetamido-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-8-amino-N-ethylimidazo[1,2-a]pyrazine-6-carboxamide
SMILESCCNC(=O)c1cn2c(-c3cc(C(O)(CNC(C)=O)C(F)(F)F)ccc3C)cnc2c(N)n1
InChIInChI=1S/C21H23F3N6O3/c1-4-26-19(32)15-9-30-16(8-27-18(30)17(25)29-15)14-7-13(6-5-11(14)2)20(33,21(22,23)24)10-28-12(3)31/h5-9,33H,4,10H2,1-3H3,(H2,25,29)(H,26,32)(H,28,31)
InChIKeyMJUTXXGSBKRFCK-UHFFFAOYSA-N
XLogP1.92
TPSA134.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-acetamido-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-8-amino-N-ethylimidazo[1,2-a]pyrazine-6-carboxamide?
The IUPAC name of 3-[5-(3-acetamido-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-8-amino-N-ethylimidazo[1,2-a]pyrazine-6-carboxamide (CID 138562350) is 3-[5-(3-acetamido-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-8-amino-N-ethylimidazo[1,2-a]pyrazine-6-carboxamide.
What is the SMILES notation for 3-[5-(3-acetamido-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-8-amino-N-ethylimidazo[1,2-a]pyrazine-6-carboxamide?
The canonical SMILES for 3-[5-(3-acetamido-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-8-amino-N-ethylimidazo[1,2-a]pyrazine-6-carboxamide is CCNC(=O)c1cn2c(-c3cc(C(O)(CNC(C)=O)C(F)(F)F)ccc3C)cnc2c(N)n1.
What is the InChIKey of 3-[5-(3-acetamido-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-8-amino-N-ethylimidazo[1,2-a]pyrazine-6-carboxamide?
The InChIKey is MJUTXXGSBKRFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O3/c1-4-26-19(32)15-9-30-16(8-27-18(30)17(25)29-15)14-7-13(6-5-11(14)2)20(33,21(22,23)24)10-28-12(3)31/h5-9,33H,4,10H2,1-3H3,(H2,25,29)(H,26,32)(H,28,31).
What are the key properties of 3-[5-(3-acetamido-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-8-amino-N-ethylimidazo[1,2-a]pyrazine-6-carboxamide?
3-[5-(3-acetamido-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-8-amino-N-ethylimidazo[1,2-a]pyrazine-6-carboxamide has a molecular weight of 464.45 g/mol, XLogP of 1.92, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-acetamido-1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-8-amino-N-ethylimidazo[1,2-a]pyrazine-6-carboxamide is sourced from PubChem (CID 138562350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).