methyl 5-bromo-2-fluoro-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]pyridine-3-carboxylate

C18H19BrFN3O4 — CID 135154375

IUPACmethyl 5-bromo-2-fluoro-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(N2CCC(Oc3ccc(OC)nc3)CC2)nc1F
InChIInChI=1S/C18H19BrFN3O4/c1-25-15-4-3-12(10-21-15)27-11-5-7-23(8-6-11)17-14(19)9-13(16(20)22-17)18(24)26-2/h3-4,9-11H,5-8H2,1-2H3
InChIKeyBVEXKZYHQWPJRU-UHFFFAOYSA-N
MW440.27 g/mol
LogP3.22
Rot. Bonds5

About methyl 5-bromo-2-fluoro-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]pyridine-3-carboxylate

methyl 5-bromo-2-fluoro-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 135154375) has the molecular formula C18H19BrFN3O4 and a molecular weight of 440.27 g/mol. Its IUPAC name is methyl 5-bromo-2-fluoro-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-fluoro-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]pyridine-3-carboxylate
PubChem CID135154375
Molecular FormulaC18H19BrFN3O4
Molecular Weight440.27 g/mol
Exact Mass439.05
IUPAC Namemethyl 5-bromo-2-fluoro-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(N2CCC(Oc3ccc(OC)nc3)CC2)nc1F
InChIInChI=1S/C18H19BrFN3O4/c1-25-15-4-3-12(10-21-15)27-11-5-7-23(8-6-11)17-14(19)9-13(16(20)22-17)18(24)26-2/h3-4,9-11H,5-8H2,1-2H3
InChIKeyBVEXKZYHQWPJRU-UHFFFAOYSA-N
XLogP3.22
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.27
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-bromo-2-fluoro-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-fluoro-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-fluoro-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]pyridine-3-carboxylate (CID 135154375) is methyl 5-bromo-2-fluoro-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-fluoro-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-fluoro-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]pyridine-3-carboxylate is COC(=O)c1cc(Br)c(N2CCC(Oc3ccc(OC)nc3)CC2)nc1F.
What is the InChIKey of methyl 5-bromo-2-fluoro-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is BVEXKZYHQWPJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFN3O4/c1-25-15-4-3-12(10-21-15)27-11-5-7-23(8-6-11)17-14(19)9-13(16(20)22-17)18(24)26-2/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of methyl 5-bromo-2-fluoro-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]pyridine-3-carboxylate?
methyl 5-bromo-2-fluoro-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 440.27 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-fluoro-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 135154375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).