4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate

C49H40Cl2F6N6O6 — CID 157455402

About 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate

4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate (PubChem CID 157455402) has the molecular formula C49H40Cl2F6N6O6 and a molecular weight of 993.79 g/mol. Its IUPAC name is 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate.

Molecular Properties

• Compound Name: 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
• PubChem CID: 157455402
• Molecular Formula: C49H40Cl2F6N6O6
• Molecular Weight: 993.79 g/mol
• Exact Mass: 992.23
• IUPAC Name: 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
• SMILES: COC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(Cl)c4)cn23)cc1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(Cl)c4)cn23)ccc1C(=O)O
• InChI: InChI=1S/C25H21ClF3N3O3.C24H19ClF3N3O3/c1-15-10-16(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;1-14-9-15(5-6-19(14)23(32)33)21-12-30-22-20(29-8-7-24(26,27)28)11-18(13-31(21)22)34-17-4-2-3-16(25)10-17/h3-7,10-14,30H,8-9H2,1-2H3;2-6,9-13,29H,7-8H2,1H3,(H,32,33)
• InChIKey: BTHHTRXBQVLCKW-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 140.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.79
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate (CID 157455402) is 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;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 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?

The canonical SMILES for 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate is COC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(Cl)c4)cn23)cc1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(Cl)c4)cn23)ccc1C(=O)O.

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

The InChIKey is BTHHTRXBQVLCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O3.C24H19ClF3N3O3/c1-15-10-16(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;1-14-9-15(5-6-19(14)23(32)33)21-12-30-22-20(29-8-7-24(26,27)28)11-18(13-31(21)22)34-17-4-2-3-16(25)10-17/h3-7,10-14,30H,8-9H2,1-2H3;2-6,9-13,29H,7-8H2,1H3,(H,32,33).

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

4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate has a molecular weight of 993.79 g/mol, XLogP of 13.72, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate is sourced from PubChem (CID 157455402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).