methyl 2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]-8-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-a]pyridine-7-carboxylate

C25H27ClFN3O4 — CID 129264214

IUPACmethyl 2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]-8-methyl-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)nc2c1C
InChIInChI=1S/C25H27ClFN3O4/c1-15-17(23(31)33-5)12-14-30-20(11-13-28-24(32)34-25(2,3)4)19(29-22(15)30)10-9-16-7-6-8-18(26)21(16)27/h6-10,12,14H,11,13H2,1-5H3,(H,28,32)/b10-9+
InChIKeyMOBHKIPWYIUUBX-MDZDMXLPSA-N
MW487.96 g/mol
LogP5.46
Rot. Bonds6

About methyl 2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]-8-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-a]pyridine-7-carboxylate

methyl 2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]-8-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-a]pyridine-7-carboxylate (PubChem CID 129264214) has the molecular formula C25H27ClFN3O4 and a molecular weight of 487.96 g/mol. Its IUPAC name is methyl 2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]-8-methyl-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]-8-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-a]pyridine-7-carboxylate
PubChem CID129264214
Molecular FormulaC25H27ClFN3O4
Molecular Weight487.96 g/mol
Exact Mass487.17
IUPAC Namemethyl 2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]-8-methyl-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)nc2c1C
InChIInChI=1S/C25H27ClFN3O4/c1-15-17(23(31)33-5)12-14-30-20(11-13-28-24(32)34-25(2,3)4)19(29-22(15)30)10-9-16-7-6-8-18(26)21(16)27/h6-10,12,14H,11,13H2,1-5H3,(H,28,32)/b10-9+
InChIKeyMOBHKIPWYIUUBX-MDZDMXLPSA-N
XLogP5.46
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.96
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]-8-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-a]pyridine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]-8-methyl-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]-8-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-a]pyridine-7-carboxylate (CID 129264214) is methyl 2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]-8-methyl-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]-8-methyl-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]-8-methyl-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)nc2c1C.
What is the InChIKey of methyl 2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]-8-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-a]pyridine-7-carboxylate?
The InChIKey is MOBHKIPWYIUUBX-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H27ClFN3O4/c1-15-17(23(31)33-5)12-14-30-20(11-13-28-24(32)34-25(2,3)4)19(29-22(15)30)10-9-16-7-6-8-18(26)21(16)27/h6-10,12,14H,11,13H2,1-5H3,(H,28,32)/b10-9+.
What are the key properties of methyl 2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]-8-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-a]pyridine-7-carboxylate?
methyl 2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]-8-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-a]pyridine-7-carboxylate has a molecular weight of 487.96 g/mol, XLogP of 5.46, 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]-8-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[1,2-a]pyridine-7-carboxylate is sourced from PubChem (CID 129264214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).