1-(3-chloro-4-fluorophenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(3-chloro-4-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-chloro-5-[2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-5-[2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile

C₁₁₁H₁₁₅Cl₃F₁₄N₁₄O₅ — CID 158359925

About 1-(3-chloro-4-fluorophenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(3-chloro-4-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-chloro-5-[2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-5-[2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile

1-(3-chloro-4-fluorophenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(3-chloro-4-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-chloro-5-[2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-5-[2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile (PubChem CID 158359925) has the molecular formula C₁₁₁H₁₁₅Cl₃F₁₄N₁₄O₅ and a molecular weight of 2097.56 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(3-chloro-4-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-chloro-5-[2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-5-[2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile.

Molecular Properties

• Compound Name: 1-(3-chloro-4-fluorophenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(3-chloro-4-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-chloro-5-[2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-5-[2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
• PubChem CID: 158359925
• Molecular Formula: C₁₁₁H₁₁₅Cl₃F₁₄N₁₄O₅
• Molecular Weight: 2097.56 g/mol
• Exact Mass: 2094.80
• IUPAC Name: 1-(3-chloro-4-fluorophenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(3-chloro-4-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-chloro-5-[2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-5-[2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
• SMILES: C=C(C(C)C)N1CCC(c2cn(C)c3ncc(CC(=O)c4ccc(Cl)c(C#N)c4)c(C(F)(F)F)c23)CC1.C=C(C(C)C)N1CCC(c2cn(C)c3ncc(CC(=O)c4ccc(F)c(C#N)c4)c(C(F)(F)F)c23)CC1.C=C(C(C)C)N1CCC(c2cn(C)c3ncc(CC(=O)c4ccc(F)c(Cl)c4)c(C(F)(F)F)c23)CC1.C=C(C(C)C)N1CCC(c2cn(C)c3ncc(CC(=O)c4ccc(OC)c(Cl)c4)c(C(F)(F)F)c23)CC1
• InChI: InChI=1S/C28H28ClF3N4O.C28H31ClF3N3O2.C28H28F4N4O.C27H28ClF4N3O/c1-16(2)17(3)36-9-7-18(8-10-36)22-15-35(4)27-25(22)26(28(30,31)32)21(14-34-27)12-24(37)19-5-6-23(29)20(11-19)13-33;1-16(2)17(3)35-10-8-18(9-11-35)21-15-34(4)27-25(21)26(28(30,31)32)20(14-33-27)13-23(36)19-6-7-24(37-5)22(29)12-19;1-16(2)17(3)36-9-7-18(8-10-36)22-15-35(4)27-25(22)26(28(30,31)32)21(14-34-27)12-24(37)19-5-6-23(29)20(11-19)13-33;1-15(2)16(3)35-9-7-17(8-10-35)20-14-34(4)26-24(20)25(27(30,31)32)19(13-33-26)12-23(36)18-5-6-22(29)21(28)11-18/h5-6,11,14-16,18H,3,7-10,12H2,1-2,4H3;6-7,12,14-16,18H,3,8-11,13H2,1-2,4-5H3;5-6,11,14-16,18H,3,7-10,12H2,1-2,4H3;5-6,11,13-15,17H,3,7-10,12H2,1-2,4H3
• InChIKey: GTIPNRFMCHACJK-UHFFFAOYSA-N
• XLogP: 27.46
• TPSA: 209.33 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2097.56
LogP ≤ 5	27.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(3-chloro-4-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-chloro-5-[2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-5-[2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(3-chloro-4-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-chloro-5-[2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-5-[2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile (CID 158359925) is 1-(3-chloro-4-fluorophenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(3-chloro-4-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-chloro-5-[2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-5-[2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile.

What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(3-chloro-4-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-chloro-5-[2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-5-[2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(3-chloro-4-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-chloro-5-[2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-5-[2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile is C=C(C(C)C)N1CCC(c2cn(C)c3ncc(CC(=O)c4ccc(Cl)c(C#N)c4)c(C(F)(F)F)c23)CC1.C=C(C(C)C)N1CCC(c2cn(C)c3ncc(CC(=O)c4ccc(F)c(C#N)c4)c(C(F)(F)F)c23)CC1.C=C(C(C)C)N1CCC(c2cn(C)c3ncc(CC(=O)c4ccc(F)c(Cl)c4)c(C(F)(F)F)c23)CC1.C=C(C(C)C)N1CCC(c2cn(C)c3ncc(CC(=O)c4ccc(OC)c(Cl)c4)c(C(F)(F)F)c23)CC1.

What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(3-chloro-4-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-chloro-5-[2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-5-[2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The InChIKey is GTIPNRFMCHACJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N4O.C28H31ClF3N3O2.C28H28F4N4O.C27H28ClF4N3O/c1-16(2)17(3)36-9-7-18(8-10-36)22-15-35(4)27-25(22)26(28(30,31)32)21(14-34-27)12-24(37)19-5-6-23(29)20(11-19)13-33;1-16(2)17(3)35-10-8-18(9-11-35)21-15-34(4)27-25(21)26(28(30,31)32)20(14-33-27)13-23(36)19-6-7-24(37-5)22(29)12-19;1-16(2)17(3)36-9-7-18(8-10-36)22-15-35(4)27-25(22)26(28(30,31)32)21(14-34-27)12-24(37)19-5-6-23(29)20(11-19)13-33;1-15(2)16(3)35-9-7-17(8-10-35)20-14-34(4)26-24(20)25(27(30,31)32)19(13-33-26)12-23(36)18-5-6-22(29)21(28)11-18/h5-6,11,14-16,18H,3,7-10,12H2,1-2,4H3;6-7,12,14-16,18H,3,8-11,13H2,1-2,4-5H3;5-6,11,14-16,18H,3,7-10,12H2,1-2,4H3;5-6,11,13-15,17H,3,7-10,12H2,1-2,4H3.

What are the key properties of 1-(3-chloro-4-fluorophenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(3-chloro-4-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-chloro-5-[2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-5-[2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

1-(3-chloro-4-fluorophenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(3-chloro-4-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-chloro-5-[2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-5-[2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile has a molecular weight of 2097.56 g/mol, XLogP of 27.46, 25 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-fluorophenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(3-chloro-4-methoxyphenyl)-2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-chloro-5-[2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;2-fluoro-5-[2-[1-methyl-3-[1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile is sourced from PubChem (CID 158359925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158359925 — identifiers, structure, computed properties (public domain)

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