methyl 6-bromo-5-chloropyridine-3-carboxylate;methyl 5-chloro-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate

C21H19BrCl2F3N3O4 — CID 175894468

About methyl 6-bromo-5-chloropyridine-3-carboxylate;methyl 5-chloro-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate

methyl 6-bromo-5-chloropyridine-3-carboxylate;methyl 5-chloro-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate (PubChem CID 175894468) has the molecular formula C21H19BrCl2F3N3O4 and a molecular weight of 585.20 g/mol. Its IUPAC name is methyl 6-bromo-5-chloropyridine-3-carboxylate;methyl 5-chloro-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-bromo-5-chloropyridine-3-carboxylate;methyl 5-chloro-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate
• PubChem CID: 175894468
• Molecular Formula: C21H19BrCl2F3N3O4
• Molecular Weight: 585.20 g/mol
• Exact Mass: 582.99
• IUPAC Name: methyl 6-bromo-5-chloropyridine-3-carboxylate;methyl 5-chloro-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate
• SMILES: COC(=O)c1cnc(Br)c(Cl)c1.COC(=O)c1cnc(C2=CCN(CC(F)(F)F)CC2)c(Cl)c1
• InChI: InChI=1S/C14H14ClF3N2O2.C7H5BrClNO2/c1-22-13(21)10-6-11(15)12(19-7-10)9-2-4-20(5-3-9)8-14(16,17)18;1-12-7(11)4-2-5(9)6(8)10-3-4/h2,6-7H,3-5,8H2,1H3;2-3H,1H3
• InChIKey: PXEWVJHAGBTQCM-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 81.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.20
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-5-chloropyridine-3-carboxylate;methyl 5-chloro-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate?

The IUPAC name of methyl 6-bromo-5-chloropyridine-3-carboxylate;methyl 5-chloro-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate (CID 175894468) is methyl 6-bromo-5-chloropyridine-3-carboxylate;methyl 5-chloro-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-bromo-5-chloropyridine-3-carboxylate;methyl 5-chloro-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-bromo-5-chloropyridine-3-carboxylate;methyl 5-chloro-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate is COC(=O)c1cnc(Br)c(Cl)c1.COC(=O)c1cnc(C2=CCN(CC(F)(F)F)CC2)c(Cl)c1.

What is the InChIKey of methyl 6-bromo-5-chloropyridine-3-carboxylate;methyl 5-chloro-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate?

The InChIKey is PXEWVJHAGBTQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N2O2.C7H5BrClNO2/c1-22-13(21)10-6-11(15)12(19-7-10)9-2-4-20(5-3-9)8-14(16,17)18;1-12-7(11)4-2-5(9)6(8)10-3-4/h2,6-7H,3-5,8H2,1H3;2-3H,1H3.

What are the key properties of methyl 6-bromo-5-chloropyridine-3-carboxylate;methyl 5-chloro-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate?

methyl 6-bromo-5-chloropyridine-3-carboxylate;methyl 5-chloro-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate has a molecular weight of 585.20 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-bromo-5-chloropyridine-3-carboxylate;methyl 5-chloro-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate is sourced from PubChem (CID 175894468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).