[5-ethyl-6-methyl-4-(2-methylpropylamino)-3-nitro-2-pyridinyl] trifluoromethanesulfonate

C13H18F3N3O5S — CID 19038981

IUPAC[5-ethyl-6-methyl-4-(2-methylpropylamino)-3-nitro-2-pyridinyl] trifluoromethanesulfonate
SMILESCCc1c(C)nc(OS(=O)(=O)C(F)(F)F)c([N+](=O)[O-])c1NCC(C)C
InChIInChI=1S/C13H18F3N3O5S/c1-5-9-8(4)18-12(24-25(22,23)13(14,15)16)11(19(20)21)10(9)17-6-7(2)3/h7H,5-6H2,1-4H3,(H,17,18)
InChIKeyWXMJNZZFDTYZIF-UHFFFAOYSA-N
MW385.36 g/mol
LogP3.16
Rot. Bonds7

About [5-ethyl-6-methyl-4-(2-methylpropylamino)-3-nitro-2-pyridinyl] trifluoromethanesulfonate

[5-ethyl-6-methyl-4-(2-methylpropylamino)-3-nitro-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 19038981) has the molecular formula C13H18F3N3O5S and a molecular weight of 385.36 g/mol. Its IUPAC name is [5-ethyl-6-methyl-4-(2-methylpropylamino)-3-nitro-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-ethyl-6-methyl-4-(2-methylpropylamino)-3-nitro-2-pyridinyl] trifluoromethanesulfonate
PubChem CID19038981
Molecular FormulaC13H18F3N3O5S
Molecular Weight385.36 g/mol
Exact Mass385.09
IUPAC Name[5-ethyl-6-methyl-4-(2-methylpropylamino)-3-nitro-2-pyridinyl] trifluoromethanesulfonate
SMILESCCc1c(C)nc(OS(=O)(=O)C(F)(F)F)c([N+](=O)[O-])c1NCC(C)C
InChIInChI=1S/C13H18F3N3O5S/c1-5-9-8(4)18-12(24-25(22,23)13(14,15)16)11(19(20)21)10(9)17-6-7(2)3/h7H,5-6H2,1-4H3,(H,17,18)
InChIKeyWXMJNZZFDTYZIF-UHFFFAOYSA-N
XLogP3.16
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 53.16
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 [5-ethyl-6-methyl-4-(2-methylpropylamino)-3-nitro-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [5-ethyl-6-methyl-4-(2-methylpropylamino)-3-nitro-2-pyridinyl] trifluoromethanesulfonate (CID 19038981) is [5-ethyl-6-methyl-4-(2-methylpropylamino)-3-nitro-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-ethyl-6-methyl-4-(2-methylpropylamino)-3-nitro-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [5-ethyl-6-methyl-4-(2-methylpropylamino)-3-nitro-2-pyridinyl] trifluoromethanesulfonate is CCc1c(C)nc(OS(=O)(=O)C(F)(F)F)c([N+](=O)[O-])c1NCC(C)C.
What is the InChIKey of [5-ethyl-6-methyl-4-(2-methylpropylamino)-3-nitro-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is WXMJNZZFDTYZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O5S/c1-5-9-8(4)18-12(24-25(22,23)13(14,15)16)11(19(20)21)10(9)17-6-7(2)3/h7H,5-6H2,1-4H3,(H,17,18).
What are the key properties of [5-ethyl-6-methyl-4-(2-methylpropylamino)-3-nitro-2-pyridinyl] trifluoromethanesulfonate?
[5-ethyl-6-methyl-4-(2-methylpropylamino)-3-nitro-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 385.36 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-6-methyl-4-(2-methylpropylamino)-3-nitro-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 19038981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).