5-[2-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(hydroxymethyl)benzonitrile;3-[2-[3-[1-[(2S)-2,3-dimethylbutanoyl]piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[4-methoxy-1-methyl-3-[1-[(2S)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile

C121H135FN16O13 — CID 158396981

About 5-[2-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(hydroxymethyl)benzonitrile;3-[2-[3-[1-[(2S)-2,3-dimethylbutanoyl]piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[4-methoxy-1-methyl-3-[1-[(2S)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile

5-[2-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(hydroxymethyl)benzonitrile;3-[2-[3-[1-[(2S)-2,3-dimethylbutanoyl]piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[4-methoxy-1-methyl-3-[1-[(2S)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile (PubChem CID 158396981) has the molecular formula C121H135FN16O13 and a molecular weight of 2040.51 g/mol. Its IUPAC name is 5-[2-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(hydroxymethyl)benzonitrile;3-[2-[3-[1-[(2S)-2,3-dimethylbutanoyl]piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[4-methoxy-1-methyl-3-[1-[(2S)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile.

Molecular Properties

• Compound Name: 5-[2-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(hydroxymethyl)benzonitrile;3-[2-[3-[1-[(2S)-2,3-dimethylbutanoyl]piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[4-methoxy-1-methyl-3-[1-[(2S)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
• PubChem CID: 158396981
• Molecular Formula: C121H135FN16O13
• Molecular Weight: 2040.51 g/mol
• Exact Mass: 2039.04
• IUPAC Name: 5-[2-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(hydroxymethyl)benzonitrile;3-[2-[3-[1-[(2S)-2,3-dimethylbutanoyl]piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[4-methoxy-1-methyl-3-[1-[(2S)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
• SMILES: COc1c(CC(=O)c2ccc(CO)c(C#N)c2)cnc2c1c(C1CCN(C(=O)C3CCCCC3)CC1)cn2C.COc1c(CC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)[C@@H](C)C(C)(C)C)CC1)cn2C.COc1c(CC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)[C@@H](C)C(C)C)CC1)cn2C.COc1c(CC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)c3c(C)cccc3F)CC1)cn2C
• InChI: InChI=1S/C31H29FN4O3.C31H36N4O4.C30H36N4O3.C29H34N4O3/c1-19-6-4-9-25(32)27(19)31(38)36-12-10-21(11-13-36)24-18-35(2)30-28(24)29(39-3)23(17-34-30)15-26(37)22-8-5-7-20(14-22)16-33;1-34-18-26(20-10-12-35(13-11-20)31(38)21-6-4-3-5-7-21)28-29(39-2)25(17-33-30(28)34)15-27(37)22-8-9-23(19-36)24(14-22)16-32;1-19(30(2,3)4)29(36)34-12-10-21(11-13-34)24-18-33(5)28-26(24)27(37-6)23(17-32-28)15-25(35)22-9-7-8-20(14-22)16-31;1-18(2)19(3)29(35)33-11-9-21(10-12-33)24-17-32(4)28-26(24)27(36-5)23(16-31-28)14-25(34)22-8-6-7-20(13-22)15-30/h4-9,14,17-18,21H,10-13,15H2,1-3H3;8-9,14,17-18,20-21,36H,3-7,10-13,15,19H2,1-2H3;7-9,14,17-19,21H,10-13,15H2,1-6H3;6-8,13,16-19,21H,9-12,14H2,1-5H3/t;;2*19-/m..10/s1
• InChIKey: GXPYGGVZXVVUGM-JKICFVPCSA-N
• XLogP: 20.15
• TPSA: 373.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2040.51
LogP ≤ 5	20.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(hydroxymethyl)benzonitrile;3-[2-[3-[1-[(2S)-2,3-dimethylbutanoyl]piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[4-methoxy-1-methyl-3-[1-[(2S)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The IUPAC name of 5-[2-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(hydroxymethyl)benzonitrile;3-[2-[3-[1-[(2S)-2,3-dimethylbutanoyl]piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[4-methoxy-1-methyl-3-[1-[(2S)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile (CID 158396981) is 5-[2-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(hydroxymethyl)benzonitrile;3-[2-[3-[1-[(2S)-2,3-dimethylbutanoyl]piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[4-methoxy-1-methyl-3-[1-[(2S)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile.

What is the SMILES notation for 5-[2-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(hydroxymethyl)benzonitrile;3-[2-[3-[1-[(2S)-2,3-dimethylbutanoyl]piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[4-methoxy-1-methyl-3-[1-[(2S)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The canonical SMILES for 5-[2-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(hydroxymethyl)benzonitrile;3-[2-[3-[1-[(2S)-2,3-dimethylbutanoyl]piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[4-methoxy-1-methyl-3-[1-[(2S)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile is COc1c(CC(=O)c2ccc(CO)c(C#N)c2)cnc2c1c(C1CCN(C(=O)C3CCCCC3)CC1)cn2C.COc1c(CC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)[C@@H](C)C(C)(C)C)CC1)cn2C.COc1c(CC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)[C@@H](C)C(C)C)CC1)cn2C.COc1c(CC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)c3c(C)cccc3F)CC1)cn2C.

What is the InChIKey of 5-[2-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(hydroxymethyl)benzonitrile;3-[2-[3-[1-[(2S)-2,3-dimethylbutanoyl]piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[4-methoxy-1-methyl-3-[1-[(2S)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The InChIKey is GXPYGGVZXVVUGM-JKICFVPCSA-N. The full InChI is InChI=1S/C31H29FN4O3.C31H36N4O4.C30H36N4O3.C29H34N4O3/c1-19-6-4-9-25(32)27(19)31(38)36-12-10-21(11-13-36)24-18-35(2)30-28(24)29(39-3)23(17-34-30)15-26(37)22-8-5-7-20(14-22)16-33;1-34-18-26(20-10-12-35(13-11-20)31(38)21-6-4-3-5-7-21)28-29(39-2)25(17-33-30(28)34)15-27(37)22-8-9-23(19-36)24(14-22)16-32;1-19(30(2,3)4)29(36)34-12-10-21(11-13-34)24-18-33(5)28-26(24)27(37-6)23(17-32-28)15-25(35)22-9-7-8-20(14-22)16-31;1-18(2)19(3)29(35)33-11-9-21(10-12-33)24-17-32(4)28-26(24)27(36-5)23(16-31-28)14-25(34)22-8-6-7-20(13-22)15-30/h4-9,14,17-18,21H,10-13,15H2,1-3H3;8-9,14,17-18,20-21,36H,3-7,10-13,15,19H2,1-2H3;7-9,14,17-19,21H,10-13,15H2,1-6H3;6-8,13,16-19,21H,9-12,14H2,1-5H3/t;;2*19-/m..10/s1.

What are the key properties of 5-[2-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(hydroxymethyl)benzonitrile;3-[2-[3-[1-[(2S)-2,3-dimethylbutanoyl]piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[4-methoxy-1-methyl-3-[1-[(2S)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

5-[2-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(hydroxymethyl)benzonitrile;3-[2-[3-[1-[(2S)-2,3-dimethylbutanoyl]piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[4-methoxy-1-methyl-3-[1-[(2S)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile has a molecular weight of 2040.51 g/mol, XLogP of 20.15, 26 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(hydroxymethyl)benzonitrile;3-[2-[3-[1-[(2S)-2,3-dimethylbutanoyl]piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[4-methoxy-1-methyl-3-[1-[(2S)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile is sourced from PubChem (CID 158396981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).