methyl 2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-a]pyridine-7-carboxylate

C24H25ClFN3O4 — CID 129264213

IUPACmethyl 2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-a]pyridine-7-carboxylate
SMILESCOC(=O)c1ccn2c(CCNC(=O)OC(C)(C)C)c(/C=C/c3cccc(Cl)c3F)nc2c1
InChIInChI=1S/C24H25ClFN3O4/c1-24(2,3)33-23(31)27-12-10-19-18(9-8-15-6-5-7-17(25)21(15)26)28-20-14-16(22(30)32-4)11-13-29(19)20/h5-9,11,13-14H,10,12H2,1-4H3,(H,27,31)/b9-8+
InChIKeyLUBDWDBKXBOCDV-CMDGGOBGSA-N
MW473.93 g/mol
LogP5.15
Rot. Bonds6

About methyl 2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-a]pyridine-7-carboxylate

methyl 2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-a]pyridine-7-carboxylate (PubChem CID 129264213) has the molecular formula C24H25ClFN3O4 and a molecular weight of 473.93 g/mol. Its IUPAC name is methyl 2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-a]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-a]pyridine-7-carboxylate
PubChem CID129264213
Molecular FormulaC24H25ClFN3O4
Molecular Weight473.93 g/mol
Exact Mass473.15
IUPAC Namemethyl 2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-a]pyridine-7-carboxylate
SMILESCOC(=O)c1ccn2c(CCNC(=O)OC(C)(C)C)c(/C=C/c3cccc(Cl)c3F)nc2c1
InChIInChI=1S/C24H25ClFN3O4/c1-24(2,3)33-23(31)27-12-10-19-18(9-8-15-6-5-7-17(25)21(15)26)28-20-14-16(22(30)32-4)11-13-29(19)20/h5-9,11,13-14H,10,12H2,1-4H3,(H,27,31)/b9-8+
InChIKeyLUBDWDBKXBOCDV-CMDGGOBGSA-N
XLogP5.15
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.93
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-a]pyridine-7-carboxylate?
The IUPAC name of methyl 2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-a]pyridine-7-carboxylate (CID 129264213) is methyl 2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-a]pyridine-7-carboxylate.
What is the SMILES notation for methyl 2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-a]pyridine-7-carboxylate?
The canonical SMILES for methyl 2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-a]pyridine-7-carboxylate is COC(=O)c1ccn2c(CCNC(=O)OC(C)(C)C)c(/C=C/c3cccc(Cl)c3F)nc2c1.
What is the InChIKey of methyl 2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-a]pyridine-7-carboxylate?
The InChIKey is LUBDWDBKXBOCDV-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H25ClFN3O4/c1-24(2,3)33-23(31)27-12-10-19-18(9-8-15-6-5-7-17(25)21(15)26)28-20-14-16(22(30)32-4)11-13-29(19)20/h5-9,11,13-14H,10,12H2,1-4H3,(H,27,31)/b9-8+.
What are the key properties of methyl 2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-a]pyridine-7-carboxylate?
methyl 2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-a]pyridine-7-carboxylate has a molecular weight of 473.93 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-a]pyridine-7-carboxylate is sourced from PubChem (CID 129264213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).