methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpiperidine-4-carboxylate

C23H24BrClF2N2O3 — CID 155777077

IUPACmethyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpiperidine-4-carboxylate
SMILESCOC(=O)C1(Cc2nc(Br)ccc2F)CCN(C2(c3cccc(Cl)c3F)COC2)C(C)C1
InChIInChI=1S/C23H24BrClF2N2O3/c1-14-10-22(21(30)31-2,11-18-17(26)6-7-19(24)28-18)8-9-29(14)23(12-32-13-23)15-4-3-5-16(25)20(15)27/h3-7,14H,8-13H2,1-2H3
InChIKeyCTROBQHZIJCEAY-UHFFFAOYSA-N
MW529.81 g/mol
LogP4.89
Rot. Bonds5

About methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpiperidine-4-carboxylate

methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpiperidine-4-carboxylate (PubChem CID 155777077) has the molecular formula C23H24BrClF2N2O3 and a molecular weight of 529.81 g/mol. Its IUPAC name is methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpiperidine-4-carboxylate
PubChem CID155777077
Molecular FormulaC23H24BrClF2N2O3
Molecular Weight529.81 g/mol
Exact Mass528.06
IUPAC Namemethyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpiperidine-4-carboxylate
SMILESCOC(=O)C1(Cc2nc(Br)ccc2F)CCN(C2(c3cccc(Cl)c3F)COC2)C(C)C1
InChIInChI=1S/C23H24BrClF2N2O3/c1-14-10-22(21(30)31-2,11-18-17(26)6-7-19(24)28-18)8-9-29(14)23(12-32-13-23)15-4-3-5-16(25)20(15)27/h3-7,14H,8-13H2,1-2H3
InChIKeyCTROBQHZIJCEAY-UHFFFAOYSA-N
XLogP4.89
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.81
LogP ≤ 54.89
H-Bond Donors ≤ 50
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-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpiperidine-4-carboxylate?
The IUPAC name of methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpiperidine-4-carboxylate (CID 155777077) is methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpiperidine-4-carboxylate?
The canonical SMILES for methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpiperidine-4-carboxylate is COC(=O)C1(Cc2nc(Br)ccc2F)CCN(C2(c3cccc(Cl)c3F)COC2)C(C)C1.
What is the InChIKey of methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpiperidine-4-carboxylate?
The InChIKey is CTROBQHZIJCEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrClF2N2O3/c1-14-10-22(21(30)31-2,11-18-17(26)6-7-19(24)28-18)8-9-29(14)23(12-32-13-23)15-4-3-5-16(25)20(15)27/h3-7,14H,8-13H2,1-2H3.
What are the key properties of methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpiperidine-4-carboxylate?
methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpiperidine-4-carboxylate has a molecular weight of 529.81 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpiperidine-4-carboxylate is sourced from PubChem (CID 155777077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).