methyl 3-(2-aminoethyl)-2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]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

C43H42Cl2F2N6O6 — CID 157224587

About methyl 3-(2-aminoethyl)-2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]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

methyl 3-(2-aminoethyl)-2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]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 157224587) has the molecular formula C43H42Cl2F2N6O6 and a molecular weight of 847.75 g/mol. Its IUPAC name is methyl 3-(2-aminoethyl)-2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]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.

Molecular Properties

• Compound Name: methyl 3-(2-aminoethyl)-2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]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: 157224587
• Molecular Formula: C43H42Cl2F2N6O6
• Molecular Weight: 847.75 g/mol
• Exact Mass: 846.25
• IUPAC Name: methyl 3-(2-aminoethyl)-2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]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
• SMILES: COC(=O)c1ccn2c(CCN)c(/C=C/c3cccc(Cl)c3F)nc2c1.COC(=O)c1ccn2c(CCNC(=O)OC(C)(C)C)c(/C=C/c3cccc(Cl)c3F)nc2c1
• InChI: InChI=1S/C24H25ClFN3O4.C19H17ClFN3O2/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;1-26-19(25)13-8-10-24-16(7-9-22)15(23-17(24)11-13)6-5-12-3-2-4-14(20)18(12)21/h5-9,11,13-14H,10,12H2,1-4H3,(H,27,31);2-6,8,10-11H,7,9,22H2,1H3/b9-8+;6-5+
• InChIKey: ATJXLULVZUVSBA-YXSOEVJVSA-N
• XLogP: 8.74
• TPSA: 151.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.75
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-aminoethyl)-2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]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?

The IUPAC name of methyl 3-(2-aminoethyl)-2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]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 (CID 157224587) is methyl 3-(2-aminoethyl)-2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]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.

What is the SMILES notation for methyl 3-(2-aminoethyl)-2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]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?

The canonical SMILES for methyl 3-(2-aminoethyl)-2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]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 is COC(=O)c1ccn2c(CCN)c(/C=C/c3cccc(Cl)c3F)nc2c1.COC(=O)c1ccn2c(CCNC(=O)OC(C)(C)C)c(/C=C/c3cccc(Cl)c3F)nc2c1.

What is the InChIKey of methyl 3-(2-aminoethyl)-2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]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?

The InChIKey is ATJXLULVZUVSBA-YXSOEVJVSA-N. The full InChI is InChI=1S/C24H25ClFN3O4.C19H17ClFN3O2/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;1-26-19(25)13-8-10-24-16(7-9-22)15(23-17(24)11-13)6-5-12-3-2-4-14(20)18(12)21/h5-9,11,13-14H,10,12H2,1-4H3,(H,27,31);2-6,8,10-11H,7,9,22H2,1H3/b9-8+;6-5+.

What are the key properties of methyl 3-(2-aminoethyl)-2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]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?

methyl 3-(2-aminoethyl)-2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]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 847.75 g/mol, XLogP of 8.74, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(2-aminoethyl)-2-[(E)-2-(3-chloro-2-fluorophenyl)ethenyl]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 is sourced from PubChem (CID 157224587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).