2-[(1S,2S)-2-fluorocyclopropyl]-1-[4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid

C54H47F9N6O7 — CID 157257430

About 2-[(1S,2S)-2-fluorocyclopropyl]-1-[4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid

2-[(1S,2S)-2-fluorocyclopropyl]-1-[4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid (PubChem CID 157257430) has the molecular formula C54H47F9N6O7 and a molecular weight of 1062.99 g/mol. Its IUPAC name is 2-[(1S,2S)-2-fluorocyclopropyl]-1-[4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-[(1S,2S)-2-fluorocyclopropyl]-1-[4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid
• PubChem CID: 157257430
• Molecular Formula: C54H47F9N6O7
• Molecular Weight: 1062.99 g/mol
• Exact Mass: 1062.34
• IUPAC Name: 2-[(1S,2S)-2-fluorocyclopropyl]-1-[4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid
• SMILES: COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)C[C@H]5C[C@@H]5F)c(C)c4)n3c2)cc1F.COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)O)c(C)c4)n3c2)cc1F
• InChI: InChI=1S/C29H26F5N3O3.C25H21F4N3O4/c1-16-9-17(3-5-21(16)26(38)11-18-10-22(18)30)25-14-36-28-24(35-8-7-29(32,33)34)13-20(15-37(25)28)40-19-4-6-27(39-2)23(31)12-19;1-14-9-15(3-5-18(14)24(33)34)21-12-31-23-20(30-8-7-25(27,28)29)11-17(13-32(21)23)36-16-4-6-22(35-2)19(26)10-16/h3-6,9,12-15,18,22,35H,7-8,10-11H2,1-2H3;3-6,9-13,30H,7-8H2,1-2H3,(H,33,34)/t18-,22+;/m1./s1
• InChIKey: AXBAUDZSJTXKFU-MYXGOWFTSA-N
• XLogP: 13.86
• TPSA: 149.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.99
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-fluorocyclopropyl]-1-[4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid?

The IUPAC name of 2-[(1S,2S)-2-fluorocyclopropyl]-1-[4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid (CID 157257430) is 2-[(1S,2S)-2-fluorocyclopropyl]-1-[4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid.

What is the SMILES notation for 2-[(1S,2S)-2-fluorocyclopropyl]-1-[4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid?

The canonical SMILES for 2-[(1S,2S)-2-fluorocyclopropyl]-1-[4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid is COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)C[C@H]5C[C@@H]5F)c(C)c4)n3c2)cc1F.COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)O)c(C)c4)n3c2)cc1F.

What is the InChIKey of 2-[(1S,2S)-2-fluorocyclopropyl]-1-[4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid?

The InChIKey is AXBAUDZSJTXKFU-MYXGOWFTSA-N. The full InChI is InChI=1S/C29H26F5N3O3.C25H21F4N3O4/c1-16-9-17(3-5-21(16)26(38)11-18-10-22(18)30)25-14-36-28-24(35-8-7-29(32,33)34)13-20(15-37(25)28)40-19-4-6-27(39-2)23(31)12-19;1-14-9-15(3-5-18(14)24(33)34)21-12-31-23-20(30-8-7-25(27,28)29)11-17(13-32(21)23)36-16-4-6-22(35-2)19(26)10-16/h3-6,9,12-15,18,22,35H,7-8,10-11H2,1-2H3;3-6,9-13,30H,7-8H2,1-2H3,(H,33,34)/t18-,22+;/m1./s1.

What are the key properties of 2-[(1S,2S)-2-fluorocyclopropyl]-1-[4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid?

2-[(1S,2S)-2-fluorocyclopropyl]-1-[4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid has a molecular weight of 1062.99 g/mol, XLogP of 13.86, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S)-2-fluorocyclopropyl]-1-[4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone;4-[6-(3-fluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 157257430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).