2-[3-[5-amino-6-(3-hydroxy-3-methylbut-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide

C19H19F3N4O3 — CID 151410112

IUPAC2-[3-[5-amino-6-(3-hydroxy-3-methylbut-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
SMILESCc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(C#CC(C)(C)O)n1
InChIInChI=1S/C19H19F3N4O3/c1-10-4-5-11(18(29,16(24)27)19(20,21)22)8-12(10)14-9-25-15(23)13(26-14)6-7-17(2,3)28/h4-5,8-9,28-29H,1-3H3,(H2,23,25)(H2,24,27)
InChIKeyOYIHKVMTYRPIET-UHFFFAOYSA-N
MW408.38 g/mol
LogP1.39
Rot. Bonds3

About 2-[3-[5-amino-6-(3-hydroxy-3-methylbut-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide

2-[3-[5-amino-6-(3-hydroxy-3-methylbut-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide (PubChem CID 151410112) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is 2-[3-[5-amino-6-(3-hydroxy-3-methylbut-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide.

Molecular Properties

Compound Name2-[3-[5-amino-6-(3-hydroxy-3-methylbut-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
PubChem CID151410112
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC Name2-[3-[5-amino-6-(3-hydroxy-3-methylbut-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
SMILESCc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(C#CC(C)(C)O)n1
InChIInChI=1S/C19H19F3N4O3/c1-10-4-5-11(18(29,16(24)27)19(20,21)22)8-12(10)14-9-25-15(23)13(26-14)6-7-17(2,3)28/h4-5,8-9,28-29H,1-3H3,(H2,23,25)(H2,24,27)
InChIKeyOYIHKVMTYRPIET-UHFFFAOYSA-N
XLogP1.39
TPSA135.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-6-(3-hydroxy-3-methylbut-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The IUPAC name of 2-[3-[5-amino-6-(3-hydroxy-3-methylbut-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide (CID 151410112) is 2-[3-[5-amino-6-(3-hydroxy-3-methylbut-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide.
What is the SMILES notation for 2-[3-[5-amino-6-(3-hydroxy-3-methylbut-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The canonical SMILES for 2-[3-[5-amino-6-(3-hydroxy-3-methylbut-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide is Cc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(C#CC(C)(C)O)n1.
What is the InChIKey of 2-[3-[5-amino-6-(3-hydroxy-3-methylbut-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The InChIKey is OYIHKVMTYRPIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3/c1-10-4-5-11(18(29,16(24)27)19(20,21)22)8-12(10)14-9-25-15(23)13(26-14)6-7-17(2,3)28/h4-5,8-9,28-29H,1-3H3,(H2,23,25)(H2,24,27).
What are the key properties of 2-[3-[5-amino-6-(3-hydroxy-3-methylbut-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
2-[3-[5-amino-6-(3-hydroxy-3-methylbut-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide has a molecular weight of 408.38 g/mol, XLogP of 1.39, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-amino-6-(3-hydroxy-3-methylbut-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide is sourced from PubChem (CID 151410112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).