methyl (E)-2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]but-2-enoate;methyl 2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]-3-methylbutanoate

C27H34F2N4O6 — CID 160510134

IUPACmethyl (E)-2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]but-2-enoate;methyl 2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]-3-methylbutanoate
SMILESC/C=C(/NC(=O)c1cc(F)cc(CC)n1)C(=O)OC.CCc1cc(F)cc(C(=O)NC(C(=O)OC)C(C)C)n1
InChIInChI=1S/C14H19FN2O3.C13H15FN2O3/c1-5-10-6-9(15)7-11(16-10)13(18)17-12(8(2)3)14(19)20-4;1-4-9-6-8(14)7-11(15-9)12(17)16-10(5-2)13(18)19-3/h6-8,12H,5H2,1-4H3,(H,17,18);5-7H,4H2,1-3H3,(H,16,17)/b;10-5+
InChIKeyQSYAMIFCSZLXOP-CESJBTDPSA-N
MW548.59 g/mol
LogP3.30
Rot. Bonds9

About methyl (E)-2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]but-2-enoate;methyl 2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]-3-methylbutanoate

methyl (E)-2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]but-2-enoate;methyl 2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]-3-methylbutanoate (PubChem CID 160510134) has the molecular formula C27H34F2N4O6 and a molecular weight of 548.59 g/mol. Its IUPAC name is methyl (E)-2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]but-2-enoate;methyl 2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (E)-2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]but-2-enoate;methyl 2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]-3-methylbutanoate
PubChem CID160510134
Molecular FormulaC27H34F2N4O6
Molecular Weight548.59 g/mol
Exact Mass548.24
IUPAC Namemethyl (E)-2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]but-2-enoate;methyl 2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]-3-methylbutanoate
SMILESC/C=C(/NC(=O)c1cc(F)cc(CC)n1)C(=O)OC.CCc1cc(F)cc(C(=O)NC(C(=O)OC)C(C)C)n1
InChIInChI=1S/C14H19FN2O3.C13H15FN2O3/c1-5-10-6-9(15)7-11(16-10)13(18)17-12(8(2)3)14(19)20-4;1-4-9-6-8(14)7-11(15-9)12(17)16-10(5-2)13(18)19-3/h6-8,12H,5H2,1-4H3,(H,17,18);5-7H,4H2,1-3H3,(H,16,17)/b;10-5+
InChIKeyQSYAMIFCSZLXOP-CESJBTDPSA-N
XLogP3.30
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (E)-2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]but-2-enoate;methyl 2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (E)-2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]but-2-enoate;methyl 2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]-3-methylbutanoate (CID 160510134) is methyl (E)-2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]but-2-enoate;methyl 2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (E)-2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]but-2-enoate;methyl 2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (E)-2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]but-2-enoate;methyl 2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]-3-methylbutanoate is C/C=C(/NC(=O)c1cc(F)cc(CC)n1)C(=O)OC.CCc1cc(F)cc(C(=O)NC(C(=O)OC)C(C)C)n1.
What is the InChIKey of methyl (E)-2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]but-2-enoate;methyl 2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]-3-methylbutanoate?
The InChIKey is QSYAMIFCSZLXOP-CESJBTDPSA-N. The full InChI is InChI=1S/C14H19FN2O3.C13H15FN2O3/c1-5-10-6-9(15)7-11(16-10)13(18)17-12(8(2)3)14(19)20-4;1-4-9-6-8(14)7-11(15-9)12(17)16-10(5-2)13(18)19-3/h6-8,12H,5H2,1-4H3,(H,17,18);5-7H,4H2,1-3H3,(H,16,17)/b;10-5+.
What are the key properties of methyl (E)-2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]but-2-enoate;methyl 2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]-3-methylbutanoate?
methyl (E)-2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]but-2-enoate;methyl 2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]-3-methylbutanoate has a molecular weight of 548.59 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]but-2-enoate;methyl 2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 160510134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).