methyl 6-bromo-2-(4-fluorophenyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[1,2-a]pyridine-3-carboxylate

C20H19BrFN3O4 — CID 69191503

IUPACmethyl 6-bromo-2-(4-fluorophenyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[1,2-a]pyridine-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)nc2cc(NC(=O)OC(C)(C)C)c(Br)cn12
InChIInChI=1S/C20H19BrFN3O4/c1-20(2,3)29-19(27)23-14-9-15-24-16(11-5-7-12(22)8-6-11)17(18(26)28-4)25(15)10-13(14)21/h5-10H,1-4H3,(H,23,27)
InChIKeyAJIFDRTZRWQGPJ-UHFFFAOYSA-N
MW464.29 g/mol
LogP5.04
Rot. Bonds3

About methyl 6-bromo-2-(4-fluorophenyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[1,2-a]pyridine-3-carboxylate

methyl 6-bromo-2-(4-fluorophenyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 69191503) has the molecular formula C20H19BrFN3O4 and a molecular weight of 464.29 g/mol. Its IUPAC name is methyl 6-bromo-2-(4-fluorophenyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[1,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-2-(4-fluorophenyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[1,2-a]pyridine-3-carboxylate
PubChem CID69191503
Molecular FormulaC20H19BrFN3O4
Molecular Weight464.29 g/mol
Exact Mass463.05
IUPAC Namemethyl 6-bromo-2-(4-fluorophenyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[1,2-a]pyridine-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)nc2cc(NC(=O)OC(C)(C)C)c(Br)cn12
InChIInChI=1S/C20H19BrFN3O4/c1-20(2,3)29-19(27)23-14-9-15-24-16(11-5-7-12(22)8-6-11)17(18(26)28-4)25(15)10-13(14)21/h5-10H,1-4H3,(H,23,27)
InChIKeyAJIFDRTZRWQGPJ-UHFFFAOYSA-N
XLogP5.04
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.29
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-(4-fluorophenyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[1,2-a]pyridine-3-carboxylate?
The IUPAC name of methyl 6-bromo-2-(4-fluorophenyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[1,2-a]pyridine-3-carboxylate (CID 69191503) is methyl 6-bromo-2-(4-fluorophenyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[1,2-a]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-2-(4-fluorophenyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[1,2-a]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-bromo-2-(4-fluorophenyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[1,2-a]pyridine-3-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)nc2cc(NC(=O)OC(C)(C)C)c(Br)cn12.
What is the InChIKey of methyl 6-bromo-2-(4-fluorophenyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[1,2-a]pyridine-3-carboxylate?
The InChIKey is AJIFDRTZRWQGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFN3O4/c1-20(2,3)29-19(27)23-14-9-15-24-16(11-5-7-12(22)8-6-11)17(18(26)28-4)25(15)10-13(14)21/h5-10H,1-4H3,(H,23,27).
What are the key properties of methyl 6-bromo-2-(4-fluorophenyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[1,2-a]pyridine-3-carboxylate?
methyl 6-bromo-2-(4-fluorophenyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[1,2-a]pyridine-3-carboxylate has a molecular weight of 464.29 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-(4-fluorophenyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 69191503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).