5-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(2-methoxyethoxy)benzonitrile;3-[2-[3-[(3R,4R)-1-(2-cyclopropylpropanoyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-[(2R)-3,3-difluoro-2-methylbutanoyl]-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-[(2S)-3,3-difluoro-2-methylbutanoyl]-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile

C122H140F4N16O9 — CID 159538050

About 5-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(2-methoxyethoxy)benzonitrile;3-[2-[3-[(3R,4R)-1-(2-cyclopropylpropanoyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-[(2R)-3,3-difluoro-2-methylbutanoyl]-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-[(2S)-3,3-difluoro-2-methylbutanoyl]-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile

5-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(2-methoxyethoxy)benzonitrile;3-[2-[3-[(3R,4R)-1-(2-cyclopropylpropanoyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-[(2R)-3,3-difluoro-2-methylbutanoyl]-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-[(2S)-3,3-difluoro-2-methylbutanoyl]-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile (PubChem CID 159538050) has the molecular formula C122H140F4N16O9 and a molecular weight of 2050.56 g/mol. Its IUPAC name is 5-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(2-methoxyethoxy)benzonitrile;3-[2-[3-[(3R,4R)-1-(2-cyclopropylpropanoyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-[(2R)-3,3-difluoro-2-methylbutanoyl]-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-[(2S)-3,3-difluoro-2-methylbutanoyl]-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile.

Molecular Properties

• Compound Name: 5-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(2-methoxyethoxy)benzonitrile;3-[2-[3-[(3R,4R)-1-(2-cyclopropylpropanoyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-[(2R)-3,3-difluoro-2-methylbutanoyl]-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-[(2S)-3,3-difluoro-2-methylbutanoyl]-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
• PubChem CID: 159538050
• Molecular Formula: C122H140F4N16O9
• Molecular Weight: 2050.56 g/mol
• Exact Mass: 2049.09
• IUPAC Name: 5-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(2-methoxyethoxy)benzonitrile;3-[2-[3-[(3R,4R)-1-(2-cyclopropylpropanoyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-[(2R)-3,3-difluoro-2-methylbutanoyl]-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-[(2S)-3,3-difluoro-2-methylbutanoyl]-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
• SMILES: C=C(C1CCCC1)N1CC[C@@H](c2cn(C)c3ncc(CC(=O)c4ccc(OCCOC)c(C#N)c4)c(C)c23)[C@@H](C)C1.Cc1c(CC(=O)c2cccc(C#N)c2)cnc2c1c([C@@H]1CCN(C(=O)C(C)C3CC3)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[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[C@@H]1C)cn2C
• InChI: InChI=1S/C34H42N4O3.C30H34N4O2.2C29H32F2N4O2/c1-22-20-38(24(3)25-8-6-7-9-25)13-12-29(22)30-21-37(4)34-33(30)23(2)28(19-36-34)17-31(39)26-10-11-32(27(16-26)18-35)41-15-14-40-5;1-18-16-34(30(36)20(3)22-8-9-22)11-10-25(18)26-17-33(4)29-28(26)19(2)24(15-32-29)13-27(35)23-7-5-6-21(12-23)14-31;2*1-17-15-35(28(37)19(3)29(4,30)31)10-9-23(17)24-16-34(5)27-26(24)18(2)22(14-33-27)12-25(36)21-8-6-7-20(11-21)13-32/h10-11,16,19,21-22,25,29H,3,6-9,12-15,17,20H2,1-2,4-5H3;5-7,12,15,17-18,20,22,25H,8-11,13,16H2,1-4H3;2*6-8,11,14,16-17,19,23H,9-10,12,15H2,1-5H3/t22-,29+;18-,20?,25+;17-,19+,23+;17-,19-,23+/m0000/s1
• InChIKey: MDVRGVGRPSKGCP-FVHXFSSYSA-N
• XLogP: 22.35
• TPSA: 317.35 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2050.56
LogP ≤ 5	22.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(2-methoxyethoxy)benzonitrile;3-[2-[3-[(3R,4R)-1-(2-cyclopropylpropanoyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-[(2R)-3,3-difluoro-2-methylbutanoyl]-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-[(2S)-3,3-difluoro-2-methylbutanoyl]-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The IUPAC name of 5-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(2-methoxyethoxy)benzonitrile;3-[2-[3-[(3R,4R)-1-(2-cyclopropylpropanoyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-[(2R)-3,3-difluoro-2-methylbutanoyl]-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-[(2S)-3,3-difluoro-2-methylbutanoyl]-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile (CID 159538050) is 5-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(2-methoxyethoxy)benzonitrile;3-[2-[3-[(3R,4R)-1-(2-cyclopropylpropanoyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-[(2R)-3,3-difluoro-2-methylbutanoyl]-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-[(2S)-3,3-difluoro-2-methylbutanoyl]-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile.

What is the SMILES notation for 5-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(2-methoxyethoxy)benzonitrile;3-[2-[3-[(3R,4R)-1-(2-cyclopropylpropanoyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-[(2R)-3,3-difluoro-2-methylbutanoyl]-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-[(2S)-3,3-difluoro-2-methylbutanoyl]-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The canonical SMILES for 5-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(2-methoxyethoxy)benzonitrile;3-[2-[3-[(3R,4R)-1-(2-cyclopropylpropanoyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-[(2R)-3,3-difluoro-2-methylbutanoyl]-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-[(2S)-3,3-difluoro-2-methylbutanoyl]-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile is C=C(C1CCCC1)N1CC[C@@H](c2cn(C)c3ncc(CC(=O)c4ccc(OCCOC)c(C#N)c4)c(C)c23)[C@@H](C)C1.Cc1c(CC(=O)c2cccc(C#N)c2)cnc2c1c([C@@H]1CCN(C(=O)C(C)C3CC3)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[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[C@@H]1C)cn2C.

What is the InChIKey of 5-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(2-methoxyethoxy)benzonitrile;3-[2-[3-[(3R,4R)-1-(2-cyclopropylpropanoyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-[(2R)-3,3-difluoro-2-methylbutanoyl]-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-[(2S)-3,3-difluoro-2-methylbutanoyl]-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The InChIKey is MDVRGVGRPSKGCP-FVHXFSSYSA-N. The full InChI is InChI=1S/C34H42N4O3.C30H34N4O2.2C29H32F2N4O2/c1-22-20-38(24(3)25-8-6-7-9-25)13-12-29(22)30-21-37(4)34-33(30)23(2)28(19-36-34)17-31(39)26-10-11-32(27(16-26)18-35)41-15-14-40-5;1-18-16-34(30(36)20(3)22-8-9-22)11-10-25(18)26-17-33(4)29-28(26)19(2)24(15-32-29)13-27(35)23-7-5-6-21(12-23)14-31;2*1-17-15-35(28(37)19(3)29(4,30)31)10-9-23(17)24-16-34(5)27-26(24)18(2)22(14-33-27)12-25(36)21-8-6-7-20(11-21)13-32/h10-11,16,19,21-22,25,29H,3,6-9,12-15,17,20H2,1-2,4-5H3;5-7,12,15,17-18,20,22,25H,8-11,13,16H2,1-4H3;2*6-8,11,14,16-17,19,23H,9-10,12,15H2,1-5H3/t22-,29+;18-,20?,25+;17-,19+,23+;17-,19-,23+/m0000/s1.

What are the key properties of 5-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(2-methoxyethoxy)benzonitrile;3-[2-[3-[(3R,4R)-1-(2-cyclopropylpropanoyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-[(2R)-3,3-difluoro-2-methylbutanoyl]-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-[(2S)-3,3-difluoro-2-methylbutanoyl]-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

5-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(2-methoxyethoxy)benzonitrile;3-[2-[3-[(3R,4R)-1-(2-cyclopropylpropanoyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-[(2R)-3,3-difluoro-2-methylbutanoyl]-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-[(2S)-3,3-difluoro-2-methylbutanoyl]-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile has a molecular weight of 2050.56 g/mol, XLogP of 22.35, 28 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[(3R,4R)-1-(1-cyclopentylethenyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(2-methoxyethoxy)benzonitrile;3-[2-[3-[(3R,4R)-1-(2-cyclopropylpropanoyl)-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-[(2R)-3,3-difluoro-2-methylbutanoyl]-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[(3R,4R)-1-[(2S)-3,3-difluoro-2-methylbutanoyl]-3-methylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile is sourced from PubChem (CID 159538050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).