2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoic acid

C17H12F6N4O3 — CID 138562071

IUPAC2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoic acid
SMILESCc1ccc(C(O)(C(=O)O)C(F)(F)F)cc1-c1cnc2c(N)nc(C(F)(F)F)cn12
InChIInChI=1S/C17H12F6N4O3/c1-7-2-3-8(15(30,14(28)29)17(21,22)23)4-9(7)10-5-25-13-12(24)26-11(6-27(10)13)16(18,19)20/h2-6,30H,1H3,(H2,24,26)(H,28,29)
InChIKeyQCKJNSZCWZNIOG-UHFFFAOYSA-N
MW434.30 g/mol
LogP3.14
Rot. Bonds3

About 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoic acid

2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoic acid (PubChem CID 138562071) has the molecular formula C17H12F6N4O3 and a molecular weight of 434.30 g/mol. Its IUPAC name is 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoic acid
PubChem CID138562071
Molecular FormulaC17H12F6N4O3
Molecular Weight434.30 g/mol
Exact Mass434.08
IUPAC Name2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoic acid
SMILESCc1ccc(C(O)(C(=O)O)C(F)(F)F)cc1-c1cnc2c(N)nc(C(F)(F)F)cn12
InChIInChI=1S/C17H12F6N4O3/c1-7-2-3-8(15(30,14(28)29)17(21,22)23)4-9(7)10-5-25-13-12(24)26-11(6-27(10)13)16(18,19)20/h2-6,30H,1H3,(H2,24,26)(H,28,29)
InChIKeyQCKJNSZCWZNIOG-UHFFFAOYSA-N
XLogP3.14
TPSA113.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.30
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoic acid?
The IUPAC name of 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoic acid (CID 138562071) is 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoic acid.
What is the SMILES notation for 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoic acid?
The canonical SMILES for 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoic acid is Cc1ccc(C(O)(C(=O)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-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoic acid?
The InChIKey is QCKJNSZCWZNIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N4O3/c1-7-2-3-8(15(30,14(28)29)17(21,22)23)4-9(7)10-5-25-13-12(24)26-11(6-27(10)13)16(18,19)20/h2-6,30H,1H3,(H2,24,26)(H,28,29).
What are the key properties of 2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoic acid?
2-[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoic acid has a molecular weight of 434.30 g/mol, XLogP of 3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 6 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-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoic acid is sourced from PubChem (CID 138562071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).