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

C18H17F3N4O3 — CID 153389218

IUPAC2-[3-[5-amino-6-(3-methoxyprop-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
SMILESCOCC#Cc1nc(-c2cc(C(O)(C(N)=O)C(F)(F)F)ccc2C)cnc1N
InChIInChI=1S/C18H17F3N4O3/c1-10-5-6-11(17(27,16(23)26)18(19,20)21)8-12(10)14-9-24-15(22)13(25-14)4-3-7-28-2/h5-6,8-9,27H,7H2,1-2H3,(H2,22,24)(H2,23,26)
InChIKeyYCWHKVNGDYMUKS-UHFFFAOYSA-N
MW394.35 g/mol
LogP1.27
Rot. Bonds4

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

2-[3-[5-amino-6-(3-methoxyprop-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide (PubChem CID 153389218) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is 2-[3-[5-amino-6-(3-methoxyprop-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide.

Molecular Properties

Compound Name2-[3-[5-amino-6-(3-methoxyprop-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
PubChem CID153389218
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC Name2-[3-[5-amino-6-(3-methoxyprop-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
SMILESCOCC#Cc1nc(-c2cc(C(O)(C(N)=O)C(F)(F)F)ccc2C)cnc1N
InChIInChI=1S/C18H17F3N4O3/c1-10-5-6-11(17(27,16(23)26)18(19,20)21)8-12(10)14-9-24-15(22)13(25-14)4-3-7-28-2/h5-6,8-9,27H,7H2,1-2H3,(H2,22,24)(H2,23,26)
InChIKeyYCWHKVNGDYMUKS-UHFFFAOYSA-N
XLogP1.27
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 51.27
H-Bond Donors ≤ 53
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-methoxyprop-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The IUPAC name of 2-[3-[5-amino-6-(3-methoxyprop-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide (CID 153389218) is 2-[3-[5-amino-6-(3-methoxyprop-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-methoxyprop-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The canonical SMILES for 2-[3-[5-amino-6-(3-methoxyprop-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide is COCC#Cc1nc(-c2cc(C(O)(C(N)=O)C(F)(F)F)ccc2C)cnc1N.
What is the InChIKey of 2-[3-[5-amino-6-(3-methoxyprop-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The InChIKey is YCWHKVNGDYMUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c1-10-5-6-11(17(27,16(23)26)18(19,20)21)8-12(10)14-9-24-15(22)13(25-14)4-3-7-28-2/h5-6,8-9,27H,7H2,1-2H3,(H2,22,24)(H2,23,26).
What are the key properties of 2-[3-[5-amino-6-(3-methoxyprop-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
2-[3-[5-amino-6-(3-methoxyprop-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide has a molecular weight of 394.35 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-amino-6-(3-methoxyprop-1-ynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide is sourced from PubChem (CID 153389218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).