3-[2-[3-[(2S,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-methoxybenzonitrile;3-[2-[3-[(3R,4R)-1-(2-cyclopropylacetyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[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]benzonitrile;3-[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]benzonitrile

C118H132F4N16O9 — CID 158371484

About 3-[2-[3-[(2S,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-methoxybenzonitrile;3-[2-[3-[(3R,4R)-1-(2-cyclopropylacetyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[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]benzonitrile;3-[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]benzonitrile

3-[2-[3-[(2S,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-methoxybenzonitrile;3-[2-[3-[(3R,4R)-1-(2-cyclopropylacetyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[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]benzonitrile;3-[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]benzonitrile (PubChem CID 158371484) has the molecular formula C118H132F4N16O9 and a molecular weight of 1994.45 g/mol. Its IUPAC name is 3-[2-[3-[(2S,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-methoxybenzonitrile;3-[2-[3-[(3R,4R)-1-(2-cyclopropylacetyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[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]benzonitrile;3-[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]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-[3-[(2S,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-methoxybenzonitrile;3-[2-[3-[(3R,4R)-1-(2-cyclopropylacetyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[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]benzonitrile;3-[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]benzonitrile
• PubChem CID: 158371484
• Molecular Formula: C118H132F4N16O9
• Molecular Weight: 1994.45 g/mol
• Exact Mass: 1993.03
• IUPAC Name: 3-[2-[3-[(2S,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-methoxybenzonitrile;3-[2-[3-[(3R,4R)-1-(2-cyclopropylacetyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[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]benzonitrile;3-[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]benzonitrile
• SMILES: COc1cc(C#N)cc(C(=O)Cc2cnc3c(c([C@@H]4CCN(C(=O)C5CCCC5)[C@@H](C)C4)cn3C)c2C)c1.Cc1c(CC(=O)c2cccc(C#N)c2)cnc2c1c([C@@H]1CCN(C(=O)CC3CC3)C[C@@H]1C)cn2C.Cc1c(CC(=O)c2cccc(C#N)c2)cnc2c1c([C@@H]1CCN(C(=O)[C@@H](C)C(C)(F)F)[C@@H](C)C1)cn2C.Cc1c(CC(=O)c2cccc(C#N)c2)cnc2c1c([C@@H]1CCN(C(=O)[C@H](C)C(C)(F)F)[C@@H](C)C1)cn2C
• InChI: InChI=1S/C31H36N4O3.2C29H32F2N4O2.C29H32N4O2/c1-19-11-23(9-10-35(19)31(37)22-7-5-6-8-22)27-18-34(3)30-29(27)20(2)25(17-33-30)15-28(36)24-12-21(16-32)13-26(14-24)38-4;2*1-17-11-21(9-10-35(17)28(37)19(3)29(4,30)31)24-16-34(5)27-26(24)18(2)23(15-33-27)13-25(36)22-8-6-7-20(12-22)14-32;1-18-16-33(27(35)12-20-7-8-20)10-9-24(18)25-17-32(3)29-28(25)19(2)23(15-31-29)13-26(34)22-6-4-5-21(11-22)14-30/h12-14,17-19,22-23H,5-11,15H2,1-4H3;2*6-8,12,15-17,19,21H,9-11,13H2,1-5H3;4-6,11,15,17-18,20,24H,7-10,12-13,16H2,1-3H3/t19-,23+;17-,19+,21+;17-,19-,21+;18-,24+/m0000/s1
• InChIKey: GUQZGPMRAJQUMC-MPYFPOJXSA-N
• XLogP: 21.53
• TPSA: 325.19 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1994.45
LogP ≤ 5	21.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(2S,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-methoxybenzonitrile;3-[2-[3-[(3R,4R)-1-(2-cyclopropylacetyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[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]benzonitrile;3-[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]benzonitrile?

The IUPAC name of 3-[2-[3-[(2S,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-methoxybenzonitrile;3-[2-[3-[(3R,4R)-1-(2-cyclopropylacetyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[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]benzonitrile;3-[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]benzonitrile (CID 158371484) is 3-[2-[3-[(2S,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-methoxybenzonitrile;3-[2-[3-[(3R,4R)-1-(2-cyclopropylacetyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[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]benzonitrile;3-[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]benzonitrile.

What is the SMILES notation for 3-[2-[3-[(2S,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-methoxybenzonitrile;3-[2-[3-[(3R,4R)-1-(2-cyclopropylacetyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[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]benzonitrile;3-[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]benzonitrile?

The canonical SMILES for 3-[2-[3-[(2S,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-methoxybenzonitrile;3-[2-[3-[(3R,4R)-1-(2-cyclopropylacetyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[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]benzonitrile;3-[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]benzonitrile is COc1cc(C#N)cc(C(=O)Cc2cnc3c(c([C@@H]4CCN(C(=O)C5CCCC5)[C@@H](C)C4)cn3C)c2C)c1.Cc1c(CC(=O)c2cccc(C#N)c2)cnc2c1c([C@@H]1CCN(C(=O)CC3CC3)C[C@@H]1C)cn2C.Cc1c(CC(=O)c2cccc(C#N)c2)cnc2c1c([C@@H]1CCN(C(=O)[C@@H](C)C(C)(F)F)[C@@H](C)C1)cn2C.Cc1c(CC(=O)c2cccc(C#N)c2)cnc2c1c([C@@H]1CCN(C(=O)[C@H](C)C(C)(F)F)[C@@H](C)C1)cn2C.

What is the InChIKey of 3-[2-[3-[(2S,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-methoxybenzonitrile;3-[2-[3-[(3R,4R)-1-(2-cyclopropylacetyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[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]benzonitrile;3-[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]benzonitrile?

The InChIKey is GUQZGPMRAJQUMC-MPYFPOJXSA-N. The full InChI is InChI=1S/C31H36N4O3.2C29H32F2N4O2.C29H32N4O2/c1-19-11-23(9-10-35(19)31(37)22-7-5-6-8-22)27-18-34(3)30-29(27)20(2)25(17-33-30)15-28(36)24-12-21(16-32)13-26(14-24)38-4;2*1-17-11-21(9-10-35(17)28(37)19(3)29(4,30)31)24-16-34(5)27-26(24)18(2)23(15-33-27)13-25(36)22-8-6-7-20(12-22)14-32;1-18-16-33(27(35)12-20-7-8-20)10-9-24(18)25-17-32(3)29-28(25)19(2)23(15-31-29)13-26(34)22-6-4-5-21(11-22)14-30/h12-14,17-19,22-23H,5-11,15H2,1-4H3;2*6-8,12,15-17,19,21H,9-11,13H2,1-5H3;4-6,11,15,17-18,20,24H,7-10,12-13,16H2,1-3H3/t19-,23+;17-,19+,21+;17-,19-,21+;18-,24+/m0000/s1.

What are the key properties of 3-[2-[3-[(2S,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-methoxybenzonitrile;3-[2-[3-[(3R,4R)-1-(2-cyclopropylacetyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[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]benzonitrile;3-[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]benzonitrile?

3-[2-[3-[(2S,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-methoxybenzonitrile;3-[2-[3-[(3R,4R)-1-(2-cyclopropylacetyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[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]benzonitrile;3-[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]benzonitrile has a molecular weight of 1994.45 g/mol, XLogP of 21.53, 24 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[(2S,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-methoxybenzonitrile;3-[2-[3-[(3R,4R)-1-(2-cyclopropylacetyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[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]benzonitrile;3-[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]benzonitrile is sourced from PubChem (CID 158371484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).