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

C51H38F14N6O8 — CID 158970984

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

4-[6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate (PubChem CID 158970984) has the molecular formula C51H38F14N6O8 and a molecular weight of 1128.87 g/mol. Its IUPAC name is 4-[6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate.

Molecular Properties

• Compound Name: 4-[6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
• PubChem CID: 158970984
• Molecular Formula: C51H38F14N6O8
• Molecular Weight: 1128.87 g/mol
• Exact Mass: 1128.25
• IUPAC Name: 4-[6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
• SMILES: COC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4ccc(OC(F)(F)F)c(F)c4)cn23)cc1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4ccc(OC(F)(F)F)c(F)c4)cn23)ccc1C(=O)O
• InChI: InChI=1S/C26H20F7N3O4.C25H18F7N3O4/c1-14-9-15(3-5-18(14)24(37)38-2)21-12-35-23-20(34-8-7-25(28,29)30)11-17(13-36(21)23)39-16-4-6-22(19(27)10-16)40-26(31,32)33;1-13-8-14(2-4-17(13)23(36)37)20-11-34-22-19(33-7-6-24(27,28)29)10-16(12-35(20)22)38-15-3-5-21(18(26)9-15)39-25(30,31)32/h3-6,9-13,34H,7-8H2,1-2H3;2-5,8-12,33H,6-7H2,1H3,(H,36,37)
• InChIKey: JNUVIZIBYMSPPU-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 159.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.87
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 4-[6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate (CID 158970984) is 4-[6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate.

What is the SMILES notation for 4-[6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?

The canonical SMILES for 4-[6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate is COC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4ccc(OC(F)(F)F)c(F)c4)cn23)cc1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Oc4ccc(OC(F)(F)F)c(F)c4)cn23)ccc1C(=O)O.

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

The InChIKey is JNUVIZIBYMSPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F7N3O4.C25H18F7N3O4/c1-14-9-15(3-5-18(14)24(37)38-2)21-12-35-23-20(34-8-7-25(28,29)30)11-17(13-36(21)23)39-16-4-6-22(19(27)10-16)40-26(31,32)33;1-13-8-14(2-4-17(13)23(36)37)20-11-34-22-19(33-7-6-24(27,28)29)10-16(12-35(20)22)38-15-3-5-21(18(26)9-15)39-25(30,31)32/h3-6,9-13,34H,7-8H2,1-2H3;2-5,8-12,33H,6-7H2,1H3,(H,36,37).

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

4-[6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate has a molecular weight of 1128.87 g/mol, XLogP of 14.49, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate is sourced from PubChem (CID 158970984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).