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

C53H46Cl2F6N6O5 — CID 158093816

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

4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-(1-methylcyclopropyl)ethanone (PubChem CID 158093816) has the molecular formula C53H46Cl2F6N6O5 and a molecular weight of 1031.88 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;1-[4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-(1-methylcyclopropyl)ethanone.

Molecular Properties

• Compound Name: 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-(1-methylcyclopropyl)ethanone
• PubChem CID: 158093816
• Molecular Formula: C53H46Cl2F6N6O5
• Molecular Weight: 1031.88 g/mol
• Exact Mass: 1030.28
• IUPAC Name: 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-(1-methylcyclopropyl)ethanone
• SMILES: Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(Cl)c4)cn23)ccc1C(=O)CC1(C)CC1.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(Cl)c4)cn23)ccc1C(=O)O
• InChI: InChI=1S/C29H27ClF3N3O2.C24H19ClF3N3O3/c1-18-12-19(6-7-23(18)26(37)15-28(2)8-9-28)25-16-35-27-24(34-11-10-29(31,32)33)14-22(17-36(25)27)38-21-5-3-4-20(30)13-21;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/h3-7,12-14,16-17,34H,8-11,15H2,1-2H3;2-6,9-13,29H,7-8H2,1H3,(H,32,33)
• InChIKey: FOKUOYZWJNBGIK-UHFFFAOYSA-N
• XLogP: 15.31
• TPSA: 131.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.88
LogP ≤ 5	15.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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;1-[4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-(1-methylcyclopropyl)ethanone?

The IUPAC name of 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-(1-methylcyclopropyl)ethanone (CID 158093816) is 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-(1-methylcyclopropyl)ethanone.

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;1-[4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-(1-methylcyclopropyl)ethanone?

The canonical SMILES for 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-(1-methylcyclopropyl)ethanone is Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(Cl)c4)cn23)ccc1C(=O)CC1(C)CC1.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;1-[4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-(1-methylcyclopropyl)ethanone?

The InChIKey is FOKUOYZWJNBGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N3O2.C24H19ClF3N3O3/c1-18-12-19(6-7-23(18)26(37)15-28(2)8-9-28)25-16-35-27-24(34-11-10-29(31,32)33)14-22(17-36(25)27)38-21-5-3-4-20(30)13-21;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/h3-7,12-14,16-17,34H,8-11,15H2,1-2H3;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;1-[4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-(1-methylcyclopropyl)ethanone?

4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-(1-methylcyclopropyl)ethanone has a molecular weight of 1031.88 g/mol, XLogP of 15.31, 16 rotatable bonds, 3 hydrogen bond donors, and 10 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;1-[4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]-2-(1-methylcyclopropyl)ethanone is sourced from PubChem (CID 158093816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).