tert-butyl 8-amino-7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-1-carboxylate

C19H22BrFN4O3 — CID 67194720

IUPACtert-butyl 8-amino-7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-1-carboxylate
SMILESCc1c(Nc2ccc(Br)cc2F)c(N)c2n(c1=O)CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C19H22BrFN4O3/c1-10-15(23-13-6-5-11(20)9-12(13)21)14(22)16-24(17(10)26)7-8-25(16)18(27)28-19(2,3)4/h5-6,9,23H,7-8,22H2,1-4H3
InChIKeyLKQJGYKQLBCGRJ-UHFFFAOYSA-N
MW453.31 g/mol
LogP4.14
Rot. Bonds2

About tert-butyl 8-amino-7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-1-carboxylate

tert-butyl 8-amino-7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-1-carboxylate (PubChem CID 67194720) has the molecular formula C19H22BrFN4O3 and a molecular weight of 453.31 g/mol. Its IUPAC name is tert-butyl 8-amino-7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-amino-7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-1-carboxylate
PubChem CID67194720
Molecular FormulaC19H22BrFN4O3
Molecular Weight453.31 g/mol
Exact Mass452.09
IUPAC Nametert-butyl 8-amino-7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-1-carboxylate
SMILESCc1c(Nc2ccc(Br)cc2F)c(N)c2n(c1=O)CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C19H22BrFN4O3/c1-10-15(23-13-6-5-11(20)9-12(13)21)14(22)16-24(17(10)26)7-8-25(16)18(27)28-19(2,3)4/h5-6,9,23H,7-8,22H2,1-4H3
InChIKeyLKQJGYKQLBCGRJ-UHFFFAOYSA-N
XLogP4.14
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.31
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-amino-7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 8-amino-7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-1-carboxylate (CID 67194720) is tert-butyl 8-amino-7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 8-amino-7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 8-amino-7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-1-carboxylate is Cc1c(Nc2ccc(Br)cc2F)c(N)c2n(c1=O)CCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 8-amino-7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-1-carboxylate?
The InChIKey is LKQJGYKQLBCGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrFN4O3/c1-10-15(23-13-6-5-11(20)9-12(13)21)14(22)16-24(17(10)26)7-8-25(16)18(27)28-19(2,3)4/h5-6,9,23H,7-8,22H2,1-4H3.
What are the key properties of tert-butyl 8-amino-7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-1-carboxylate?
tert-butyl 8-amino-7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-1-carboxylate has a molecular weight of 453.31 g/mol, XLogP of 4.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-amino-7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-1-carboxylate is sourced from PubChem (CID 67194720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).