methyl 4-amino-3-chloro-6-(6-chloro-3-pyridinyl)-5-fluoropyridine-2-carboxylate

C12H8Cl2FN3O2 — CID 90414608

IUPACmethyl 4-amino-3-chloro-6-(6-chloro-3-pyridinyl)-5-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)nc2)c(F)c(N)c1Cl
InChIInChI=1S/C12H8Cl2FN3O2/c1-20-12(19)11-7(14)9(16)8(15)10(18-11)5-2-3-6(13)17-4-5/h2-4H,1H3,(H2,16,18)
InChIKeyWOHCEVBHBVFZGE-UHFFFAOYSA-N
MW316.12 g/mol
LogP2.96
Rot. Bonds2

About methyl 4-amino-3-chloro-6-(6-chloro-3-pyridinyl)-5-fluoropyridine-2-carboxylate

methyl 4-amino-3-chloro-6-(6-chloro-3-pyridinyl)-5-fluoropyridine-2-carboxylate (PubChem CID 90414608) has the molecular formula C12H8Cl2FN3O2 and a molecular weight of 316.12 g/mol. Its IUPAC name is methyl 4-amino-3-chloro-6-(6-chloro-3-pyridinyl)-5-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-chloro-6-(6-chloro-3-pyridinyl)-5-fluoropyridine-2-carboxylate
PubChem CID90414608
Molecular FormulaC12H8Cl2FN3O2
Molecular Weight316.12 g/mol
Exact Mass315.00
IUPAC Namemethyl 4-amino-3-chloro-6-(6-chloro-3-pyridinyl)-5-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)nc2)c(F)c(N)c1Cl
InChIInChI=1S/C12H8Cl2FN3O2/c1-20-12(19)11-7(14)9(16)8(15)10(18-11)5-2-3-6(13)17-4-5/h2-4H,1H3,(H2,16,18)
InChIKeyWOHCEVBHBVFZGE-UHFFFAOYSA-N
XLogP2.96
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.12
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-chloro-6-(6-chloro-3-pyridinyl)-5-fluoropyridine-2-carboxylate?
The IUPAC name of methyl 4-amino-3-chloro-6-(6-chloro-3-pyridinyl)-5-fluoropyridine-2-carboxylate (CID 90414608) is methyl 4-amino-3-chloro-6-(6-chloro-3-pyridinyl)-5-fluoropyridine-2-carboxylate.
What is the SMILES notation for methyl 4-amino-3-chloro-6-(6-chloro-3-pyridinyl)-5-fluoropyridine-2-carboxylate?
The canonical SMILES for methyl 4-amino-3-chloro-6-(6-chloro-3-pyridinyl)-5-fluoropyridine-2-carboxylate is COC(=O)c1nc(-c2ccc(Cl)nc2)c(F)c(N)c1Cl.
What is the InChIKey of methyl 4-amino-3-chloro-6-(6-chloro-3-pyridinyl)-5-fluoropyridine-2-carboxylate?
The InChIKey is WOHCEVBHBVFZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2FN3O2/c1-20-12(19)11-7(14)9(16)8(15)10(18-11)5-2-3-6(13)17-4-5/h2-4H,1H3,(H2,16,18).
What are the key properties of methyl 4-amino-3-chloro-6-(6-chloro-3-pyridinyl)-5-fluoropyridine-2-carboxylate?
methyl 4-amino-3-chloro-6-(6-chloro-3-pyridinyl)-5-fluoropyridine-2-carboxylate has a molecular weight of 316.12 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-chloro-6-(6-chloro-3-pyridinyl)-5-fluoropyridine-2-carboxylate is sourced from PubChem (CID 90414608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).