methyl 2-bromo-6-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylate

C19H18BrFN4O2 — CID 118905586

IUPACmethyl 2-bromo-6-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(Br)nc(CNCc2nccn2Cc2ccc(F)cc2)c1
InChIInChI=1S/C19H18BrFN4O2/c1-27-19(26)14-8-16(24-17(20)9-14)10-22-11-18-23-6-7-25(18)12-13-2-4-15(21)5-3-13/h2-9,22H,10-12H2,1H3
InChIKeyXQDLETAZJHVSSS-UHFFFAOYSA-N
MW433.28 g/mol
LogP3.30
Rot. Bonds7

About methyl 2-bromo-6-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylate

methyl 2-bromo-6-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylate (PubChem CID 118905586) has the molecular formula C19H18BrFN4O2 and a molecular weight of 433.28 g/mol. Its IUPAC name is methyl 2-bromo-6-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-6-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylate
PubChem CID118905586
Molecular FormulaC19H18BrFN4O2
Molecular Weight433.28 g/mol
Exact Mass432.06
IUPAC Namemethyl 2-bromo-6-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(Br)nc(CNCc2nccn2Cc2ccc(F)cc2)c1
InChIInChI=1S/C19H18BrFN4O2/c1-27-19(26)14-8-16(24-17(20)9-14)10-22-11-18-23-6-7-25(18)12-13-2-4-15(21)5-3-13/h2-9,22H,10-12H2,1H3
InChIKeyXQDLETAZJHVSSS-UHFFFAOYSA-N
XLogP3.30
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-bromo-6-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-bromo-6-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylate (CID 118905586) is methyl 2-bromo-6-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-bromo-6-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-bromo-6-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylate is COC(=O)c1cc(Br)nc(CNCc2nccn2Cc2ccc(F)cc2)c1.
What is the InChIKey of methyl 2-bromo-6-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylate?
The InChIKey is XQDLETAZJHVSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN4O2/c1-27-19(26)14-8-16(24-17(20)9-14)10-22-11-18-23-6-7-25(18)12-13-2-4-15(21)5-3-13/h2-9,22H,10-12H2,1H3.
What are the key properties of methyl 2-bromo-6-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylate?
methyl 2-bromo-6-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylate has a molecular weight of 433.28 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-6-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 118905586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).