5-[2-[3-[1-[(2S)-3,3-difluoro-2-methylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1S,2S)-2-methylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1R,2R)-2-methylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1R,2R)-2-propan-2-ylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile

C121H138F2N16O9 — CID 158582917

About 5-[2-[3-[1-[(2S)-3,3-difluoro-2-methylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1S,2S)-2-methylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1R,2R)-2-methylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1R,2R)-2-propan-2-ylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile

5-[2-[3-[1-[(2S)-3,3-difluoro-2-methylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1S,2S)-2-methylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1R,2R)-2-methylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1R,2R)-2-propan-2-ylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile (PubChem CID 158582917) has the molecular formula C121H138F2N16O9 and a molecular weight of 1998.53 g/mol. Its IUPAC name is 5-[2-[3-[1-[(2S)-3,3-difluoro-2-methylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1S,2S)-2-methylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1R,2R)-2-methylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1R,2R)-2-propan-2-ylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile.

Molecular Properties

• Compound Name: 5-[2-[3-[1-[(2S)-3,3-difluoro-2-methylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1S,2S)-2-methylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1R,2R)-2-methylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1R,2R)-2-propan-2-ylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
• PubChem CID: 158582917
• Molecular Formula: C121H138F2N16O9
• Molecular Weight: 1998.53 g/mol
• Exact Mass: 1997.08
• IUPAC Name: 5-[2-[3-[1-[(2S)-3,3-difluoro-2-methylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1S,2S)-2-methylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1R,2R)-2-methylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1R,2R)-2-propan-2-ylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
• SMILES: COc1ccc(C(=O)Cc2cnc3c(c(C4CCN(C(=O)[C@H](C)C(C)(F)F)CC4)cn3C)c2C)cc1C#N.Cc1c(CC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)[C@@H]3CCC[C@@H]3C(C)C)CC1)cn2C.Cc1c(CC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)[C@@H]3CCC[C@H]3C)CC1)cn2C.Cc1c(CC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)[C@H]3CCC[C@@H]3C)CC1)cn2C
• InChI: InChI=1S/C32H38N4O2.2C30H34N4O2.C29H32F2N4O3/c1-20(2)26-9-6-10-27(26)32(38)36-13-11-23(12-14-36)28-19-35(4)31-30(28)21(3)25(18-34-31)16-29(37)24-8-5-7-22(15-24)17-33;2*1-19-6-4-9-25(19)30(36)34-12-10-22(11-13-34)26-18-33(3)29-28(26)20(2)24(17-32-29)15-27(35)23-8-5-7-21(14-23)16-31;1-17-22(13-24(36)20-6-7-25(38-5)21(12-20)14-32)15-33-27-26(17)23(16-34(27)4)19-8-10-35(11-9-19)28(37)18(2)29(3,30)31/h5,7-8,15,18-20,23,26-27H,6,9-14,16H2,1-4H3;2*5,7-8,14,17-19,22,25H,4,6,9-13,15H2,1-3H3;6-7,12,15-16,18-19H,8-11,13H2,1-5H3/t26-,27-;2*19-,25-;18-/m1100/s1
• InChIKey: HTLWVYJIPFLEME-ZEQTVTGOSA-N
• XLogP: 21.78
• TPSA: 325.19 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1998.53
LogP ≤ 5	21.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[1-[(2S)-3,3-difluoro-2-methylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1S,2S)-2-methylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1R,2R)-2-methylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1R,2R)-2-propan-2-ylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The IUPAC name of 5-[2-[3-[1-[(2S)-3,3-difluoro-2-methylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1S,2S)-2-methylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1R,2R)-2-methylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1R,2R)-2-propan-2-ylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile (CID 158582917) is 5-[2-[3-[1-[(2S)-3,3-difluoro-2-methylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1S,2S)-2-methylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1R,2R)-2-methylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1R,2R)-2-propan-2-ylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile.

What is the SMILES notation for 5-[2-[3-[1-[(2S)-3,3-difluoro-2-methylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1S,2S)-2-methylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1R,2R)-2-methylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1R,2R)-2-propan-2-ylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The canonical SMILES for 5-[2-[3-[1-[(2S)-3,3-difluoro-2-methylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1S,2S)-2-methylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1R,2R)-2-methylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1R,2R)-2-propan-2-ylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile is COc1ccc(C(=O)Cc2cnc3c(c(C4CCN(C(=O)[C@H](C)C(C)(F)F)CC4)cn3C)c2C)cc1C#N.Cc1c(CC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)[C@@H]3CCC[C@@H]3C(C)C)CC1)cn2C.Cc1c(CC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)[C@@H]3CCC[C@H]3C)CC1)cn2C.Cc1c(CC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)[C@H]3CCC[C@@H]3C)CC1)cn2C.

What is the InChIKey of 5-[2-[3-[1-[(2S)-3,3-difluoro-2-methylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1S,2S)-2-methylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1R,2R)-2-methylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1R,2R)-2-propan-2-ylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The InChIKey is HTLWVYJIPFLEME-ZEQTVTGOSA-N. The full InChI is InChI=1S/C32H38N4O2.2C30H34N4O2.C29H32F2N4O3/c1-20(2)26-9-6-10-27(26)32(38)36-13-11-23(12-14-36)28-19-35(4)31-30(28)21(3)25(18-34-31)16-29(37)24-8-5-7-22(15-24)17-33;2*1-19-6-4-9-25(19)30(36)34-12-10-22(11-13-34)26-18-33(3)29-28(26)20(2)24(17-32-29)15-27(35)23-8-5-7-21(14-23)16-31;1-17-22(13-24(36)20-6-7-25(38-5)21(12-20)14-32)15-33-27-26(17)23(16-34(27)4)19-8-10-35(11-9-19)28(37)18(2)29(3,30)31/h5,7-8,15,18-20,23,26-27H,6,9-14,16H2,1-4H3;2*5,7-8,14,17-19,22,25H,4,6,9-13,15H2,1-3H3;6-7,12,15-16,18-19H,8-11,13H2,1-5H3/t26-,27-;2*19-,25-;18-/m1100/s1.

What are the key properties of 5-[2-[3-[1-[(2S)-3,3-difluoro-2-methylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1S,2S)-2-methylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1R,2R)-2-methylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1R,2R)-2-propan-2-ylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

5-[2-[3-[1-[(2S)-3,3-difluoro-2-methylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1S,2S)-2-methylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1R,2R)-2-methylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1R,2R)-2-propan-2-ylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile has a molecular weight of 1998.53 g/mol, XLogP of 21.78, 23 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[1-[(2S)-3,3-difluoro-2-methylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1S,2S)-2-methylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1R,2R)-2-methylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[1,4-dimethyl-3-[1-[(1R,2R)-2-propan-2-ylcyclopentanecarbonyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile is sourced from PubChem (CID 158582917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).