ethyl 5-bromo-3-fluoroimidazo[1,2-a]pyridine-2-carboxylate;ethyl 3-fluoro-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-2-carboxylate;1-methylpiperazine

C30H39BrF2N8O4 — CID 159306657

IUPACethyl 5-bromo-3-fluoroimidazo[1,2-a]pyridine-2-carboxylate;ethyl 3-fluoro-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-2-carboxylate;1-methylpiperazine
SMILESCCOC(=O)c1nc2cccc(Br)n2c1F.CCOC(=O)c1nc2cccc(N3CCN(C)CC3)n2c1F.CN1CCNCC1
InChIInChI=1S/C15H19FN4O2.C10H8BrFN2O2.C5H12N2/c1-3-22-15(21)13-14(16)20-11(17-13)5-4-6-12(20)19-9-7-18(2)8-10-19;1-2-16-10(15)8-9(12)14-6(11)4-3-5-7(14)13-8;1-7-4-2-6-3-5-7/h4-6H,3,7-10H2,1-2H3;3-5H,2H2,1H3;6H,2-5H2,1H3
InChIKeyLBZSPWWETLINAH-UHFFFAOYSA-N
MW693.59 g/mol
LogP3.34
Rot. Bonds5

About ethyl 5-bromo-3-fluoroimidazo[1,2-a]pyridine-2-carboxylate;ethyl 3-fluoro-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-2-carboxylate;1-methylpiperazine

ethyl 5-bromo-3-fluoroimidazo[1,2-a]pyridine-2-carboxylate;ethyl 3-fluoro-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-2-carboxylate;1-methylpiperazine (PubChem CID 159306657) has the molecular formula C30H39BrF2N8O4 and a molecular weight of 693.59 g/mol. Its IUPAC name is ethyl 5-bromo-3-fluoroimidazo[1,2-a]pyridine-2-carboxylate;ethyl 3-fluoro-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-2-carboxylate;1-methylpiperazine.

Molecular Properties

Compound Nameethyl 5-bromo-3-fluoroimidazo[1,2-a]pyridine-2-carboxylate;ethyl 3-fluoro-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-2-carboxylate;1-methylpiperazine
PubChem CID159306657
Molecular FormulaC30H39BrF2N8O4
Molecular Weight693.59 g/mol
Exact Mass692.22
IUPAC Nameethyl 5-bromo-3-fluoroimidazo[1,2-a]pyridine-2-carboxylate;ethyl 3-fluoro-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-2-carboxylate;1-methylpiperazine
SMILESCCOC(=O)c1nc2cccc(Br)n2c1F.CCOC(=O)c1nc2cccc(N3CCN(C)CC3)n2c1F.CN1CCNCC1
InChIInChI=1S/C15H19FN4O2.C10H8BrFN2O2.C5H12N2/c1-3-22-15(21)13-14(16)20-11(17-13)5-4-6-12(20)19-9-7-18(2)8-10-19;1-2-16-10(15)8-9(12)14-6(11)4-3-5-7(14)13-8;1-7-4-2-6-3-5-7/h4-6H,3,7-10H2,1-2H3;3-5H,2H2,1H3;6H,2-5H2,1H3
InChIKeyLBZSPWWETLINAH-UHFFFAOYSA-N
XLogP3.34
TPSA108.95 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.59
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 ethyl 5-bromo-3-fluoroimidazo[1,2-a]pyridine-2-carboxylate;ethyl 3-fluoro-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-2-carboxylate;1-methylpiperazine?
The IUPAC name of ethyl 5-bromo-3-fluoroimidazo[1,2-a]pyridine-2-carboxylate;ethyl 3-fluoro-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-2-carboxylate;1-methylpiperazine (CID 159306657) is ethyl 5-bromo-3-fluoroimidazo[1,2-a]pyridine-2-carboxylate;ethyl 3-fluoro-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-2-carboxylate;1-methylpiperazine.
What is the SMILES notation for ethyl 5-bromo-3-fluoroimidazo[1,2-a]pyridine-2-carboxylate;ethyl 3-fluoro-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-2-carboxylate;1-methylpiperazine?
The canonical SMILES for ethyl 5-bromo-3-fluoroimidazo[1,2-a]pyridine-2-carboxylate;ethyl 3-fluoro-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-2-carboxylate;1-methylpiperazine is CCOC(=O)c1nc2cccc(Br)n2c1F.CCOC(=O)c1nc2cccc(N3CCN(C)CC3)n2c1F.CN1CCNCC1.
What is the InChIKey of ethyl 5-bromo-3-fluoroimidazo[1,2-a]pyridine-2-carboxylate;ethyl 3-fluoro-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-2-carboxylate;1-methylpiperazine?
The InChIKey is LBZSPWWETLINAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O2.C10H8BrFN2O2.C5H12N2/c1-3-22-15(21)13-14(16)20-11(17-13)5-4-6-12(20)19-9-7-18(2)8-10-19;1-2-16-10(15)8-9(12)14-6(11)4-3-5-7(14)13-8;1-7-4-2-6-3-5-7/h4-6H,3,7-10H2,1-2H3;3-5H,2H2,1H3;6H,2-5H2,1H3.
What are the key properties of ethyl 5-bromo-3-fluoroimidazo[1,2-a]pyridine-2-carboxylate;ethyl 3-fluoro-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-2-carboxylate;1-methylpiperazine?
ethyl 5-bromo-3-fluoroimidazo[1,2-a]pyridine-2-carboxylate;ethyl 3-fluoro-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-2-carboxylate;1-methylpiperazine has a molecular weight of 693.59 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-fluoroimidazo[1,2-a]pyridine-2-carboxylate;ethyl 3-fluoro-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-2-carboxylate;1-methylpiperazine is sourced from PubChem (CID 159306657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).