[6-methyl-3-nitro-4-(1-phenylethylamino)-2-pyridinyl] trifluoromethanesulfonate

C15H14F3N3O5S — CID 19038970

IUPAC[6-methyl-3-nitro-4-(1-phenylethylamino)-2-pyridinyl] trifluoromethanesulfonate
SMILESCc1cc(NC(C)c2ccccc2)c([N+](=O)[O-])c(OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C15H14F3N3O5S/c1-9-8-12(20-10(2)11-6-4-3-5-7-11)13(21(22)23)14(19-9)26-27(24,25)15(16,17)18/h3-8,10H,1-2H3,(H,19,20)
InChIKeyTYPADHGVWDMXDW-UHFFFAOYSA-N
MW405.35 g/mol
LogP3.70
Rot. Bonds6

About [6-methyl-3-nitro-4-(1-phenylethylamino)-2-pyridinyl] trifluoromethanesulfonate

[6-methyl-3-nitro-4-(1-phenylethylamino)-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 19038970) has the molecular formula C15H14F3N3O5S and a molecular weight of 405.35 g/mol. Its IUPAC name is [6-methyl-3-nitro-4-(1-phenylethylamino)-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-methyl-3-nitro-4-(1-phenylethylamino)-2-pyridinyl] trifluoromethanesulfonate
PubChem CID19038970
Molecular FormulaC15H14F3N3O5S
Molecular Weight405.35 g/mol
Exact Mass405.06
IUPAC Name[6-methyl-3-nitro-4-(1-phenylethylamino)-2-pyridinyl] trifluoromethanesulfonate
SMILESCc1cc(NC(C)c2ccccc2)c([N+](=O)[O-])c(OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C15H14F3N3O5S/c1-9-8-12(20-10(2)11-6-4-3-5-7-11)13(21(22)23)14(19-9)26-27(24,25)15(16,17)18/h3-8,10H,1-2H3,(H,19,20)
InChIKeyTYPADHGVWDMXDW-UHFFFAOYSA-N
XLogP3.70
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-3-nitro-4-(1-phenylethylamino)-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [6-methyl-3-nitro-4-(1-phenylethylamino)-2-pyridinyl] trifluoromethanesulfonate (CID 19038970) is [6-methyl-3-nitro-4-(1-phenylethylamino)-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [6-methyl-3-nitro-4-(1-phenylethylamino)-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [6-methyl-3-nitro-4-(1-phenylethylamino)-2-pyridinyl] trifluoromethanesulfonate is Cc1cc(NC(C)c2ccccc2)c([N+](=O)[O-])c(OS(=O)(=O)C(F)(F)F)n1.
What is the InChIKey of [6-methyl-3-nitro-4-(1-phenylethylamino)-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is TYPADHGVWDMXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O5S/c1-9-8-12(20-10(2)11-6-4-3-5-7-11)13(21(22)23)14(19-9)26-27(24,25)15(16,17)18/h3-8,10H,1-2H3,(H,19,20).
What are the key properties of [6-methyl-3-nitro-4-(1-phenylethylamino)-2-pyridinyl] trifluoromethanesulfonate?
[6-methyl-3-nitro-4-(1-phenylethylamino)-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 405.35 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-3-nitro-4-(1-phenylethylamino)-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 19038970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).