5-[2-[3-[(2S,4R)-1-[(2S)-3,3-difluoro-2-methylbutanoyl]-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;5-[2-[3-[(2S,4R)-1-[(2R)-3,3-difluoro-2-methylbutanoyl]-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[1,4-dimethyl-3-[4-(2-methylpropanoyl)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[(2S,4R)-2-methyl-1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile

C117H129F7N16O10 — CID 159155192

About 5-[2-[3-[(2S,4R)-1-[(2S)-3,3-difluoro-2-methylbutanoyl]-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;5-[2-[3-[(2S,4R)-1-[(2R)-3,3-difluoro-2-methylbutanoyl]-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[1,4-dimethyl-3-[4-(2-methylpropanoyl)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[(2S,4R)-2-methyl-1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile

5-[2-[3-[(2S,4R)-1-[(2S)-3,3-difluoro-2-methylbutanoyl]-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;5-[2-[3-[(2S,4R)-1-[(2R)-3,3-difluoro-2-methylbutanoyl]-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[1,4-dimethyl-3-[4-(2-methylpropanoyl)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[(2S,4R)-2-methyl-1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile (PubChem CID 159155192) has the molecular formula C117H129F7N16O10 and a molecular weight of 2052.41 g/mol. Its IUPAC name is 5-[2-[3-[(2S,4R)-1-[(2S)-3,3-difluoro-2-methylbutanoyl]-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;5-[2-[3-[(2S,4R)-1-[(2R)-3,3-difluoro-2-methylbutanoyl]-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[1,4-dimethyl-3-[4-(2-methylpropanoyl)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[(2S,4R)-2-methyl-1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile.

Molecular Properties

• Compound Name: 5-[2-[3-[(2S,4R)-1-[(2S)-3,3-difluoro-2-methylbutanoyl]-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;5-[2-[3-[(2S,4R)-1-[(2R)-3,3-difluoro-2-methylbutanoyl]-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[1,4-dimethyl-3-[4-(2-methylpropanoyl)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[(2S,4R)-2-methyl-1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
• PubChem CID: 159155192
• Molecular Formula: C117H129F7N16O10
• Molecular Weight: 2052.41 g/mol
• Exact Mass: 2051.00
• IUPAC Name: 5-[2-[3-[(2S,4R)-1-[(2S)-3,3-difluoro-2-methylbutanoyl]-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;5-[2-[3-[(2S,4R)-1-[(2R)-3,3-difluoro-2-methylbutanoyl]-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[1,4-dimethyl-3-[4-(2-methylpropanoyl)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[(2S,4R)-2-methyl-1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
• SMILES: CC(C)C(=O)N1CC[C@@H](c2cn(C)c3ncc(CC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)C[C@@H]1C.COc1ccc(C(=O)Cc2cnc3c(c([C@@H]4CCN(C(=O)[C@@H](C)C(C)(F)F)[C@@H](C)C4)cn3C)c2C)cc1C#N.COc1ccc(C(=O)Cc2cnc3c(c([C@@H]4CCN(C(=O)[C@H](C)C(C)(F)F)[C@@H](C)C4)cn3C)c2C)cc1C#N.Cc1c(CC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)C(C)C)C3(CC3)C1)cn2C
• InChI: InChI=1S/2C30H34F2N4O3.C29H32N4O2.C28H29F3N4O2/c2*1-17-11-20(9-10-36(17)29(38)19(3)30(4,31)32)24-16-35(5)28-27(24)18(2)23(15-34-28)13-25(37)21-7-8-26(39-6)22(12-21)14-33;1-18(2)28(35)33-11-8-22(14-29(33)9-10-29)24-17-32(4)27-26(24)19(3)23(16-31-27)13-25(34)21-7-5-6-20(12-21)15-30;1-16(2)27(37)35-9-8-19(10-17(35)3)22-15-34(4)26-24(22)25(28(29,30)31)21(14-33-26)12-23(36)20-7-5-6-18(11-20)13-32/h2*7-8,12,15-17,19-20H,9-11,13H2,1-6H3;5-7,12,16-18,22H,8-11,13-14H2,1-4H3;5-7,11,14-17,19H,8-10,12H2,1-4H3/t17-,19+,20+;17-,19-,20+;;17-,19+/m00.0/s1
• InChIKey: KJULFUGMNKVKGB-DRZMOIAFSA-N
• XLogP: 21.86
• TPSA: 334.42 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2052.41
LogP ≤ 5	21.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[(2S,4R)-1-[(2S)-3,3-difluoro-2-methylbutanoyl]-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;5-[2-[3-[(2S,4R)-1-[(2R)-3,3-difluoro-2-methylbutanoyl]-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[1,4-dimethyl-3-[4-(2-methylpropanoyl)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[(2S,4R)-2-methyl-1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The IUPAC name of 5-[2-[3-[(2S,4R)-1-[(2S)-3,3-difluoro-2-methylbutanoyl]-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;5-[2-[3-[(2S,4R)-1-[(2R)-3,3-difluoro-2-methylbutanoyl]-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[1,4-dimethyl-3-[4-(2-methylpropanoyl)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[(2S,4R)-2-methyl-1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile (CID 159155192) is 5-[2-[3-[(2S,4R)-1-[(2S)-3,3-difluoro-2-methylbutanoyl]-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;5-[2-[3-[(2S,4R)-1-[(2R)-3,3-difluoro-2-methylbutanoyl]-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[1,4-dimethyl-3-[4-(2-methylpropanoyl)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[(2S,4R)-2-methyl-1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile.

What is the SMILES notation for 5-[2-[3-[(2S,4R)-1-[(2S)-3,3-difluoro-2-methylbutanoyl]-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;5-[2-[3-[(2S,4R)-1-[(2R)-3,3-difluoro-2-methylbutanoyl]-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[1,4-dimethyl-3-[4-(2-methylpropanoyl)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[(2S,4R)-2-methyl-1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The canonical SMILES for 5-[2-[3-[(2S,4R)-1-[(2S)-3,3-difluoro-2-methylbutanoyl]-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;5-[2-[3-[(2S,4R)-1-[(2R)-3,3-difluoro-2-methylbutanoyl]-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[1,4-dimethyl-3-[4-(2-methylpropanoyl)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[(2S,4R)-2-methyl-1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile is CC(C)C(=O)N1CC[C@@H](c2cn(C)c3ncc(CC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)C[C@@H]1C.COc1ccc(C(=O)Cc2cnc3c(c([C@@H]4CCN(C(=O)[C@@H](C)C(C)(F)F)[C@@H](C)C4)cn3C)c2C)cc1C#N.COc1ccc(C(=O)Cc2cnc3c(c([C@@H]4CCN(C(=O)[C@H](C)C(C)(F)F)[C@@H](C)C4)cn3C)c2C)cc1C#N.Cc1c(CC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)C(C)C)C3(CC3)C1)cn2C.

What is the InChIKey of 5-[2-[3-[(2S,4R)-1-[(2S)-3,3-difluoro-2-methylbutanoyl]-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;5-[2-[3-[(2S,4R)-1-[(2R)-3,3-difluoro-2-methylbutanoyl]-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[1,4-dimethyl-3-[4-(2-methylpropanoyl)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[(2S,4R)-2-methyl-1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The InChIKey is KJULFUGMNKVKGB-DRZMOIAFSA-N. The full InChI is InChI=1S/2C30H34F2N4O3.C29H32N4O2.C28H29F3N4O2/c2*1-17-11-20(9-10-36(17)29(38)19(3)30(4,31)32)24-16-35(5)28-27(24)18(2)23(15-34-28)13-25(37)21-7-8-26(39-6)22(12-21)14-33;1-18(2)28(35)33-11-8-22(14-29(33)9-10-29)24-17-32(4)27-26(24)19(3)23(16-31-27)13-25(34)21-7-5-6-20(12-21)15-30;1-16(2)27(37)35-9-8-19(10-17(35)3)22-15-34(4)26-24(22)25(28(29,30)31)21(14-33-26)12-23(36)20-7-5-6-18(11-20)13-32/h2*7-8,12,15-17,19-20H,9-11,13H2,1-6H3;5-7,12,16-18,22H,8-11,13-14H2,1-4H3;5-7,11,14-17,19H,8-10,12H2,1-4H3/t17-,19+,20+;17-,19-,20+;;17-,19+/m00.0/s1.

What are the key properties of 5-[2-[3-[(2S,4R)-1-[(2S)-3,3-difluoro-2-methylbutanoyl]-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;5-[2-[3-[(2S,4R)-1-[(2R)-3,3-difluoro-2-methylbutanoyl]-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[1,4-dimethyl-3-[4-(2-methylpropanoyl)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[(2S,4R)-2-methyl-1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

5-[2-[3-[(2S,4R)-1-[(2S)-3,3-difluoro-2-methylbutanoyl]-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;5-[2-[3-[(2S,4R)-1-[(2R)-3,3-difluoro-2-methylbutanoyl]-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[1,4-dimethyl-3-[4-(2-methylpropanoyl)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[(2S,4R)-2-methyl-1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile has a molecular weight of 2052.41 g/mol, XLogP of 21.86, 24 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[(2S,4R)-1-[(2S)-3,3-difluoro-2-methylbutanoyl]-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;5-[2-[3-[(2S,4R)-1-[(2R)-3,3-difluoro-2-methylbutanoyl]-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[1,4-dimethyl-3-[4-(2-methylpropanoyl)-4-azaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1-methyl-3-[(2S,4R)-2-methyl-1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile is sourced from PubChem (CID 159155192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).