2-methoxy-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;3-methoxy-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;3-[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-methyl-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

C115H122F12N16O6 — CID 158407337

About 2-methoxy-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;3-methoxy-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;3-[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-methyl-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-methoxy-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;3-methoxy-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;3-[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-methyl-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 158407337) has the molecular formula C115H122F12N16O6 and a molecular weight of 2052.32 g/mol. Its IUPAC name is 2-methoxy-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;3-methoxy-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;3-[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-methyl-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: 2-methoxy-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;3-methoxy-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;3-[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-methyl-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: 158407337
• Molecular Formula: C115H122F12N16O6
• Molecular Weight: 2052.32 g/mol
• Exact Mass: 2050.95
• IUPAC Name: 2-methoxy-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;3-methoxy-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;3-[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-methyl-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)c4cc(C#N)cc(OC)c4)c(C(F)(F)F)c23)CC1.C=C(C(C)C)N1CCC(c2cn(C)c3ncc(CC(=O)c4ccc(C)c(C#N)c4)c(C(F)(F)F)c23)CC1.C=C(C(C)C)N1CCC(c2cn(C)c3ncc(CC(=O)c4ccc(OC)c(C#N)c4)c(C(F)(F)F)c23)CC1.C=C(C(C)C)N1CCC(c2cn(C)c3ncc(CC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1
• InChI: InChI=1S/2C29H31F3N4O2.C29H31F3N4O.C28H29F3N4O/c1-17(2)18(3)36-8-6-20(7-9-36)24-16-35(4)28-26(24)27(29(30,31)32)22(15-34-28)13-25(37)21-10-19(14-33)11-23(12-21)38-5;1-17(2)18(3)36-10-8-19(9-11-36)23-16-35(4)28-26(23)27(29(30,31)32)22(15-34-28)13-24(37)20-6-7-25(38-5)21(12-20)14-33;1-17(2)19(4)36-10-8-20(9-11-36)24-16-35(5)28-26(24)27(29(30,31)32)23(15-34-28)13-25(37)21-7-6-18(3)22(12-21)14-33;1-17(2)18(3)35-10-8-20(9-11-35)23-16-34(4)27-25(23)26(28(29,30)31)22(15-33-27)13-24(36)21-7-5-6-19(12-21)14-32/h10-12,15-17,20H,3,6-9,13H2,1-2,4-5H3;6-7,12,15-17,19H,3,8-11,13H2,1-2,4-5H3;6-7,12,15-17,20H,4,8-11,13H2,1-3,5H3;5-7,12,15-17,20H,3,8-11,13H2,1-2,4H3
• InChIKey: GYWBTLNPOPKFEC-UHFFFAOYSA-N
• XLogP: 25.28
• TPSA: 266.14 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2052.32
LogP ≤ 5	25.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-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;3-methoxy-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;3-[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-methyl-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 2-methoxy-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;3-methoxy-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;3-[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-methyl-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 158407337) is 2-methoxy-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;3-methoxy-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;3-[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-methyl-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 2-methoxy-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;3-methoxy-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;3-[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-methyl-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 2-methoxy-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;3-methoxy-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;3-[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-methyl-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)c4cc(C#N)cc(OC)c4)c(C(F)(F)F)c23)CC1.C=C(C(C)C)N1CCC(c2cn(C)c3ncc(CC(=O)c4ccc(C)c(C#N)c4)c(C(F)(F)F)c23)CC1.C=C(C(C)C)N1CCC(c2cn(C)c3ncc(CC(=O)c4ccc(OC)c(C#N)c4)c(C(F)(F)F)c23)CC1.C=C(C(C)C)N1CCC(c2cn(C)c3ncc(CC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1.

What is the InChIKey of 2-methoxy-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;3-methoxy-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;3-[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-methyl-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 GYWBTLNPOPKFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H31F3N4O2.C29H31F3N4O.C28H29F3N4O/c1-17(2)18(3)36-8-6-20(7-9-36)24-16-35(4)28-26(24)27(29(30,31)32)22(15-34-28)13-25(37)21-10-19(14-33)11-23(12-21)38-5;1-17(2)18(3)36-10-8-19(9-11-36)23-16-35(4)28-26(23)27(29(30,31)32)22(15-34-28)13-24(37)20-6-7-25(38-5)21(12-20)14-33;1-17(2)19(4)36-10-8-20(9-11-36)24-16-35(5)28-26(24)27(29(30,31)32)23(15-34-28)13-25(37)21-7-6-18(3)22(12-21)14-33;1-17(2)18(3)35-10-8-20(9-11-35)23-16-34(4)27-25(23)26(28(29,30)31)22(15-33-27)13-24(36)21-7-5-6-19(12-21)14-32/h10-12,15-17,20H,3,6-9,13H2,1-2,4-5H3;6-7,12,15-17,19H,3,8-11,13H2,1-2,4-5H3;6-7,12,15-17,20H,4,8-11,13H2,1-3,5H3;5-7,12,15-17,20H,3,8-11,13H2,1-2,4H3.

What are the key properties of 2-methoxy-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;3-methoxy-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;3-[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-methyl-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-methoxy-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;3-methoxy-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;3-[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-methyl-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 2052.32 g/mol, XLogP of 25.28, 26 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-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;3-methoxy-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;3-[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-methyl-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 158407337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).