methyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]pyridine-3-carboxylate

C12H11F3N2O3 — CID 11673668

IUPACmethyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N/C(C)=C\C(=O)C(F)(F)F
InChIInChI=1S/C12H11F3N2O3/c1-7(6-9(18)12(13,14)15)17-10-8(11(19)20-2)4-3-5-16-10/h3-6H,1-2H3,(H,16,17)/b7-6-
InChIKeyXSSLGEVYWIJDCE-SREVYHEPSA-N
MW288.23 g/mol
LogP2.32
Rot. Bonds4

About methyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]pyridine-3-carboxylate

methyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]pyridine-3-carboxylate (PubChem CID 11673668) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.23 g/mol. Its IUPAC name is methyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]pyridine-3-carboxylate
PubChem CID11673668
Molecular FormulaC12H11F3N2O3
Molecular Weight288.23 g/mol
Exact Mass288.07
IUPAC Namemethyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N/C(C)=C\C(=O)C(F)(F)F
InChIInChI=1S/C12H11F3N2O3/c1-7(6-9(18)12(13,14)15)17-10-8(11(19)20-2)4-3-5-16-10/h3-6H,1-2H3,(H,16,17)/b7-6-
InChIKeyXSSLGEVYWIJDCE-SREVYHEPSA-N
XLogP2.32
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]pyridine-3-carboxylate (CID 11673668) is methyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]pyridine-3-carboxylate is COC(=O)c1cccnc1N/C(C)=C\C(=O)C(F)(F)F.
What is the InChIKey of methyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]pyridine-3-carboxylate?
The InChIKey is XSSLGEVYWIJDCE-SREVYHEPSA-N. The full InChI is InChI=1S/C12H11F3N2O3/c1-7(6-9(18)12(13,14)15)17-10-8(11(19)20-2)4-3-5-16-10/h3-6H,1-2H3,(H,16,17)/b7-6-.
What are the key properties of methyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]pyridine-3-carboxylate?
methyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]pyridine-3-carboxylate has a molecular weight of 288.23 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 11673668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).