methyl 4-[[(2E,4Z)-2-amino-3-chlorohepta-2,4,6-trienyl]amino]-3-bromo-6-chloro-5-fluoropyridine-2-carboxylate

C14H13BrCl2FN3O2 — CID 88993181

IUPACmethyl 4-[[(2E,4Z)-2-amino-3-chlorohepta-2,4,6-trienyl]amino]-3-bromo-6-chloro-5-fluoropyridine-2-carboxylate
SMILESC=C/C=C\C(Cl)=C(/N)CNc1c(F)c(Cl)nc(C(=O)OC)c1Br
InChIInChI=1S/C14H13BrCl2FN3O2/c1-3-4-5-7(16)8(19)6-20-11-9(15)12(14(22)23-2)21-13(17)10(11)18/h3-5H,1,6,19H2,2H3,(H,20,21)/b5-4-,8-7+
InChIKeyKGEYLNXUFHCQPG-KXKKYDSASA-N
MW425.09 g/mol
LogP3.99
Rot. Bonds6

About methyl 4-[[(2E,4Z)-2-amino-3-chlorohepta-2,4,6-trienyl]amino]-3-bromo-6-chloro-5-fluoropyridine-2-carboxylate

methyl 4-[[(2E,4Z)-2-amino-3-chlorohepta-2,4,6-trienyl]amino]-3-bromo-6-chloro-5-fluoropyridine-2-carboxylate (PubChem CID 88993181) has the molecular formula C14H13BrCl2FN3O2 and a molecular weight of 425.09 g/mol. Its IUPAC name is methyl 4-[[(2E,4Z)-2-amino-3-chlorohepta-2,4,6-trienyl]amino]-3-bromo-6-chloro-5-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2E,4Z)-2-amino-3-chlorohepta-2,4,6-trienyl]amino]-3-bromo-6-chloro-5-fluoropyridine-2-carboxylate
PubChem CID88993181
Molecular FormulaC14H13BrCl2FN3O2
Molecular Weight425.09 g/mol
Exact Mass422.96
IUPAC Namemethyl 4-[[(2E,4Z)-2-amino-3-chlorohepta-2,4,6-trienyl]amino]-3-bromo-6-chloro-5-fluoropyridine-2-carboxylate
SMILESC=C/C=C\C(Cl)=C(/N)CNc1c(F)c(Cl)nc(C(=O)OC)c1Br
InChIInChI=1S/C14H13BrCl2FN3O2/c1-3-4-5-7(16)8(19)6-20-11-9(15)12(14(22)23-2)21-13(17)10(11)18/h3-5H,1,6,19H2,2H3,(H,20,21)/b5-4-,8-7+
InChIKeyKGEYLNXUFHCQPG-KXKKYDSASA-N
XLogP3.99
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.09
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2E,4Z)-2-amino-3-chlorohepta-2,4,6-trienyl]amino]-3-bromo-6-chloro-5-fluoropyridine-2-carboxylate?
The IUPAC name of methyl 4-[[(2E,4Z)-2-amino-3-chlorohepta-2,4,6-trienyl]amino]-3-bromo-6-chloro-5-fluoropyridine-2-carboxylate (CID 88993181) is methyl 4-[[(2E,4Z)-2-amino-3-chlorohepta-2,4,6-trienyl]amino]-3-bromo-6-chloro-5-fluoropyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[[(2E,4Z)-2-amino-3-chlorohepta-2,4,6-trienyl]amino]-3-bromo-6-chloro-5-fluoropyridine-2-carboxylate?
The canonical SMILES for methyl 4-[[(2E,4Z)-2-amino-3-chlorohepta-2,4,6-trienyl]amino]-3-bromo-6-chloro-5-fluoropyridine-2-carboxylate is C=C/C=C\C(Cl)=C(/N)CNc1c(F)c(Cl)nc(C(=O)OC)c1Br.
What is the InChIKey of methyl 4-[[(2E,4Z)-2-amino-3-chlorohepta-2,4,6-trienyl]amino]-3-bromo-6-chloro-5-fluoropyridine-2-carboxylate?
The InChIKey is KGEYLNXUFHCQPG-KXKKYDSASA-N. The full InChI is InChI=1S/C14H13BrCl2FN3O2/c1-3-4-5-7(16)8(19)6-20-11-9(15)12(14(22)23-2)21-13(17)10(11)18/h3-5H,1,6,19H2,2H3,(H,20,21)/b5-4-,8-7+.
What are the key properties of methyl 4-[[(2E,4Z)-2-amino-3-chlorohepta-2,4,6-trienyl]amino]-3-bromo-6-chloro-5-fluoropyridine-2-carboxylate?
methyl 4-[[(2E,4Z)-2-amino-3-chlorohepta-2,4,6-trienyl]amino]-3-bromo-6-chloro-5-fluoropyridine-2-carboxylate has a molecular weight of 425.09 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2E,4Z)-2-amino-3-chlorohepta-2,4,6-trienyl]amino]-3-bromo-6-chloro-5-fluoropyridine-2-carboxylate is sourced from PubChem (CID 88993181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).