methyl 4-[6-(3-chlorophenoxy)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate

C55H50Cl2F6N6O8 — CID 159643976

About methyl 4-[6-(3-chlorophenoxy)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate

methyl 4-[6-(3-chlorophenoxy)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate (PubChem CID 159643976) has the molecular formula C55H50Cl2F6N6O8 and a molecular weight of 1107.93 g/mol. Its IUPAC name is methyl 4-[6-(3-chlorophenoxy)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[6-(3-chlorophenoxy)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
• PubChem CID: 159643976
• Molecular Formula: C55H50Cl2F6N6O8
• Molecular Weight: 1107.93 g/mol
• Exact Mass: 1106.30
• IUPAC Name: methyl 4-[6-(3-chlorophenoxy)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
• SMILES: COC(=O)c1ccc(-c2cnc3c(N(CCC(F)(F)F)C(=O)OC(C)(C)C)cc(Oc4cccc(Cl)c4)cn23)cc1C.COC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(Cl)c4)cn23)cc1C
• InChI: InChI=1S/C30H29ClF3N3O5.C25H21ClF3N3O3/c1-18-13-19(9-10-23(18)27(38)40-5)25-16-35-26-24(36(12-11-30(32,33)34)28(39)42-29(2,3)4)15-22(17-37(25)26)41-21-8-6-7-20(31)14-21;1-15-10-16(6-7-20(15)24(33)34-2)22-13-31-23-21(30-9-8-25(27,28)29)12-19(14-32(22)23)35-18-5-3-4-17(26)11-18/h6-10,13-17H,11-12H2,1-5H3;3-7,10-14,30H,8-9H2,1-2H3
• InChIKey: MQSHIXJNDZQMAH-UHFFFAOYSA-N
• XLogP: 15.14
• TPSA: 147.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.93
LogP ≤ 5	15.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(3-chlorophenoxy)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?

The IUPAC name of methyl 4-[6-(3-chlorophenoxy)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate (CID 159643976) is methyl 4-[6-(3-chlorophenoxy)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate.

What is the SMILES notation for methyl 4-[6-(3-chlorophenoxy)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?

The canonical SMILES for methyl 4-[6-(3-chlorophenoxy)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate is COC(=O)c1ccc(-c2cnc3c(N(CCC(F)(F)F)C(=O)OC(C)(C)C)cc(Oc4cccc(Cl)c4)cn23)cc1C.COC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(Cl)c4)cn23)cc1C.

What is the InChIKey of methyl 4-[6-(3-chlorophenoxy)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?

The InChIKey is MQSHIXJNDZQMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3N3O5.C25H21ClF3N3O3/c1-18-13-19(9-10-23(18)27(38)40-5)25-16-35-26-24(36(12-11-30(32,33)34)28(39)42-29(2,3)4)15-22(17-37(25)26)41-21-8-6-7-20(31)14-21;1-15-10-16(6-7-20(15)24(33)34-2)22-13-31-23-21(30-9-8-25(27,28)29)12-19(14-32(22)23)35-18-5-3-4-17(26)11-18/h6-10,13-17H,11-12H2,1-5H3;3-7,10-14,30H,8-9H2,1-2H3.

What are the key properties of methyl 4-[6-(3-chlorophenoxy)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?

methyl 4-[6-(3-chlorophenoxy)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate has a molecular weight of 1107.93 g/mol, XLogP of 15.14, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[6-(3-chlorophenoxy)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate is sourced from PubChem (CID 159643976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).