methyl 3,6-dichloro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylate

C14H10Cl2F3N3O2 — CID 87340362

IUPACmethyl 3,6-dichloro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)cc(NCc2ccc(C(F)(F)F)nc2)c1Cl
InChIInChI=1S/C14H10Cl2F3N3O2/c1-24-13(23)12-11(16)8(4-10(15)22-12)20-5-7-2-3-9(21-6-7)14(17,18)19/h2-4,6H,5H2,1H3,(H,20,22)
InChIKeySZLWQOHMICGVFK-UHFFFAOYSA-N
MW380.15 g/mol
LogP4.20
Rot. Bonds4

About methyl 3,6-dichloro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylate

methyl 3,6-dichloro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylate (PubChem CID 87340362) has the molecular formula C14H10Cl2F3N3O2 and a molecular weight of 380.15 g/mol. Its IUPAC name is methyl 3,6-dichloro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,6-dichloro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylate
PubChem CID87340362
Molecular FormulaC14H10Cl2F3N3O2
Molecular Weight380.15 g/mol
Exact Mass379.01
IUPAC Namemethyl 3,6-dichloro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)cc(NCc2ccc(C(F)(F)F)nc2)c1Cl
InChIInChI=1S/C14H10Cl2F3N3O2/c1-24-13(23)12-11(16)8(4-10(15)22-12)20-5-7-2-3-9(21-6-7)14(17,18)19/h2-4,6H,5H2,1H3,(H,20,22)
InChIKeySZLWQOHMICGVFK-UHFFFAOYSA-N
XLogP4.20
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.15
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3,6-dichloro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3,6-dichloro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylate?
The IUPAC name of methyl 3,6-dichloro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylate (CID 87340362) is methyl 3,6-dichloro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3,6-dichloro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylate?
The canonical SMILES for methyl 3,6-dichloro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylate is COC(=O)c1nc(Cl)cc(NCc2ccc(C(F)(F)F)nc2)c1Cl.
What is the InChIKey of methyl 3,6-dichloro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylate?
The InChIKey is SZLWQOHMICGVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2F3N3O2/c1-24-13(23)12-11(16)8(4-10(15)22-12)20-5-7-2-3-9(21-6-7)14(17,18)19/h2-4,6H,5H2,1H3,(H,20,22).
What are the key properties of methyl 3,6-dichloro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylate?
methyl 3,6-dichloro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylate has a molecular weight of 380.15 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,6-dichloro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyridine-2-carboxylate is sourced from PubChem (CID 87340362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).