4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one
C38H34Br2F6N6O3 — CID 158059861
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one
SMILESCCC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Br)cn23)cc1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Br)cn23)ccc1C(=O)O
InChIInChI=1S/C20H19BrF3N3O.C18H15BrF3N3O2/c1-3-18(28)15-5-4-13(8-12(15)2)17-10-26-19-16(9-14(21)11-27(17)19)25-7-6-20(22,23)24;1-10-6-11(2-3-13(10)17(26)27)15-8-24-16-14(7-12(19)9-25(15)16)23-5-4-18(20,21)22/h4-5,8-11,25H,3,6-7H2,1-2H3;2-3,6-9,23H,4-5H2,1H3,(H,26,27)
InChIKeyFKMUZCBQIJBKHL-UHFFFAOYSA-N
MW896.52 g/mol
LogP11.16
Rot. Bonds11
About 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one
4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one (PubChem CID 158059861) has the molecular formula C38H34Br2F6N6O3 and a molecular weight of 896.52 g/mol. Its IUPAC name is 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one.
Molecular Properties
| Compound Name | 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one |
|---|---|
| PubChem CID | 158059861 |
| Molecular Formula | C38H34Br2F6N6O3 |
| Molecular Weight | 896.52 g/mol |
| Exact Mass | 894.10 |
| IUPAC Name | 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one |
| SMILES | CCC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Br)cn23)cc1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Br)cn23)ccc1C(=O)O |
| InChI | InChI=1S/C20H19BrF3N3O.C18H15BrF3N3O2/c1-3-18(28)15-5-4-13(8-12(15)2)17-10-26-19-16(9-14(21)11-27(17)19)25-7-6-20(22,23)24;1-10-6-11(2-3-13(10)17(26)27)15-8-24-16-14(7-12(19)9-25(15)16)23-5-4-18(20,21)22/h4-5,8-11,25H,3,6-7H2,1-2H3;2-3,6-9,23H,4-5H2,1H3,(H,26,27) |
| InChIKey | FKMUZCBQIJBKHL-UHFFFAOYSA-N |
| XLogP | 11.16 |
| TPSA | 113.03 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 55 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 896.52 |
| LogP ≤ 5 | 11.16 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one?
The IUPAC name of 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one (CID 158059861) is 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one.
What is the SMILES notation for 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one?
The canonical SMILES for 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one is CCC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(Br)cn23)cc1C.Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(Br)cn23)ccc1C(=O)O.
What is the InChIKey of 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one?
The InChIKey is FKMUZCBQIJBKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF3N3O.C18H15BrF3N3O2/c1-3-18(28)15-5-4-13(8-12(15)2)17-10-26-19-16(9-14(21)11-27(17)19)25-7-6-20(22,23)24;1-10-6-11(2-3-13(10)17(26)27)15-8-24-16-14(7-12(19)9-25(15)16)23-5-4-18(20,21)22/h4-5,8-11,25H,3,6-7H2,1-2H3;2-3,6-9,23H,4-5H2,1H3,(H,26,27).
What are the key properties of 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one?
4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one has a molecular weight of 896.52 g/mol, XLogP of 11.16, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;1-[4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]propan-1-one is sourced from PubChem (CID 158059861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158059861 — identifiers, structure, computed properties (public domain)
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