3-amino-N-[4-(dihydroxymethyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide

C19H17FN4O3 — CID 166696539

IUPAC3-amino-N-[4-(dihydroxymethyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
SMILESCc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(C(O)O)c(F)c3)n2)cc1
InChIInChI=1S/C19H17FN4O3/c1-10-2-4-11(5-3-10)15-9-22-17(21)16(24-15)18(25)23-12-6-7-13(19(26)27)14(20)8-12/h2-9,19,26-27H,1H3,(H2,21,22)(H,23,25)
InChIKeyJQLJRHHYKSVJQP-UHFFFAOYSA-N
MW368.37 g/mol
LogP2.41
Rot. Bonds4

About 3-amino-N-[4-(dihydroxymethyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide

3-amino-N-[4-(dihydroxymethyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide (PubChem CID 166696539) has the molecular formula C19H17FN4O3 and a molecular weight of 368.37 g/mol. Its IUPAC name is 3-amino-N-[4-(dihydroxymethyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-(dihydroxymethyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
PubChem CID166696539
Molecular FormulaC19H17FN4O3
Molecular Weight368.37 g/mol
Exact Mass368.13
IUPAC Name3-amino-N-[4-(dihydroxymethyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
SMILESCc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(C(O)O)c(F)c3)n2)cc1
InChIInChI=1S/C19H17FN4O3/c1-10-2-4-11(5-3-10)15-9-22-17(21)16(24-15)18(25)23-12-6-7-13(19(26)27)14(20)8-12/h2-9,19,26-27H,1H3,(H2,21,22)(H,23,25)
InChIKeyJQLJRHHYKSVJQP-UHFFFAOYSA-N
XLogP2.41
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(dihydroxymethyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-(dihydroxymethyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide (CID 166696539) is 3-amino-N-[4-(dihydroxymethyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-(dihydroxymethyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-(dihydroxymethyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide is Cc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(C(O)O)c(F)c3)n2)cc1.
What is the InChIKey of 3-amino-N-[4-(dihydroxymethyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
The InChIKey is JQLJRHHYKSVJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3/c1-10-2-4-11(5-3-10)15-9-22-17(21)16(24-15)18(25)23-12-6-7-13(19(26)27)14(20)8-12/h2-9,19,26-27H,1H3,(H2,21,22)(H,23,25).
What are the key properties of 3-amino-N-[4-(dihydroxymethyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
3-amino-N-[4-(dihydroxymethyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide has a molecular weight of 368.37 g/mol, XLogP of 2.41, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(dihydroxymethyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 166696539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).