[4-[[6-(5-fluoro-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate

C19H15FN4O4 — CID 171493890

IUPAC[4-[[6-(5-fluoro-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(Nc2nc(-c3ccc(F)cn3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H15FN4O4/c1-12(25)28-11-13-2-5-15(6-3-13)22-19-18(24(26)27)9-8-17(23-19)16-7-4-14(20)10-21-16/h2-10H,11H2,1H3,(H,22,23)
InChIKeyZSAUNAIIKUXPBQ-UHFFFAOYSA-N
MW382.35 g/mol
LogP4.00
Rot. Bonds6

About [4-[[6-(5-fluoro-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate

[4-[[6-(5-fluoro-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate (PubChem CID 171493890) has the molecular formula C19H15FN4O4 and a molecular weight of 382.35 g/mol. Its IUPAC name is [4-[[6-(5-fluoro-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[[6-(5-fluoro-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate
PubChem CID171493890
Molecular FormulaC19H15FN4O4
Molecular Weight382.35 g/mol
Exact Mass382.11
IUPAC Name[4-[[6-(5-fluoro-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(Nc2nc(-c3ccc(F)cn3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H15FN4O4/c1-12(25)28-11-13-2-5-15(6-3-13)22-19-18(24(26)27)9-8-17(23-19)16-7-4-14(20)10-21-16/h2-10H,11H2,1H3,(H,22,23)
InChIKeyZSAUNAIIKUXPBQ-UHFFFAOYSA-N
XLogP4.00
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 54.00
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[6-(5-fluoro-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate?
The IUPAC name of [4-[[6-(5-fluoro-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate (CID 171493890) is [4-[[6-(5-fluoro-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate.
What is the SMILES notation for [4-[[6-(5-fluoro-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate?
The canonical SMILES for [4-[[6-(5-fluoro-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate is CC(=O)OCc1ccc(Nc2nc(-c3ccc(F)cn3)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-[[6-(5-fluoro-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate?
The InChIKey is ZSAUNAIIKUXPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O4/c1-12(25)28-11-13-2-5-15(6-3-13)22-19-18(24(26)27)9-8-17(23-19)16-7-4-14(20)10-21-16/h2-10H,11H2,1H3,(H,22,23).
What are the key properties of [4-[[6-(5-fluoro-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate?
[4-[[6-(5-fluoro-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate has a molecular weight of 382.35 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-(5-fluoro-2-pyridinyl)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate is sourced from PubChem (CID 171493890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).