3-[2-[3-[(4R)-2,2-dimethyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;5-[2-[3-[(4R)-2,2-dimethyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[3-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;5-[2-[3-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile

C126H150F6N16O8 — CID 157262655

About 3-[2-[3-[(4R)-2,2-dimethyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;5-[2-[3-[(4R)-2,2-dimethyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[3-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;5-[2-[3-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile

3-[2-[3-[(4R)-2,2-dimethyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;5-[2-[3-[(4R)-2,2-dimethyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[3-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;5-[2-[3-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile (PubChem CID 157262655) has the molecular formula C126H150F6N16O8 and a molecular weight of 2130.68 g/mol. Its IUPAC name is 3-[2-[3-[(4R)-2,2-dimethyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;5-[2-[3-[(4R)-2,2-dimethyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[3-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;5-[2-[3-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile.

Molecular Properties

• Compound Name: 3-[2-[3-[(4R)-2,2-dimethyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;5-[2-[3-[(4R)-2,2-dimethyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[3-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;5-[2-[3-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile
• PubChem CID: 157262655
• Molecular Formula: C126H150F6N16O8
• Molecular Weight: 2130.68 g/mol
• Exact Mass: 2129.17
• IUPAC Name: 3-[2-[3-[(4R)-2,2-dimethyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;5-[2-[3-[(4R)-2,2-dimethyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[3-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;5-[2-[3-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile
• SMILES: C=C(C(C)C)N1CC[C@@H](c2cn(C)c3ncc(CC(=O)c4ccc(OC)c(C#N)c4)c(C(F)(F)F)c23)CC1(C)C.C=C(C(C)C)N1CC[C@@H](c2cn(C)c3ncc(CC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1(C)C.COc1ccc(C(=O)Cc2cnc3c(c([C@@H]4CCN(C(=O)[C@H](C)C(C)(C)C)C(C)(C)C4)cn3C)c2C)cc1C#N.Cc1c(CC(=O)c2cccc(C#N)c2)cnc2c1c([C@@H]1CCN(C(=O)[C@H](C)C(C)(C)C)C(C)(C)C1)cn2C
• InChI: InChI=1S/C33H42N4O3.C32H40N4O2.C31H35F3N4O2.C30H33F3N4O/c1-20-25(15-27(38)22-10-11-28(40-9)24(14-22)17-34)18-35-30-29(20)26(19-36(30)8)23-12-13-37(33(6,7)16-23)31(39)21(2)32(3,4)5;1-20-25(15-27(37)23-11-9-10-22(14-23)17-33)18-34-29-28(20)26(19-35(29)8)24-12-13-36(32(6,7)16-24)30(38)21(2)31(3,4)5;1-18(2)19(3)38-11-10-21(14-30(38,4)5)24-17-37(6)29-27(24)28(31(32,33)34)23(16-36-29)13-25(39)20-8-9-26(40-7)22(12-20)15-35;1-18(2)19(3)37-11-10-22(14-29(37,4)5)24-17-36(6)28-26(24)27(30(31,32)33)23(16-35-28)13-25(38)21-9-7-8-20(12-21)15-34/h10-11,14,18-19,21,23H,12-13,15-16H2,1-9H3;9-11,14,18-19,21,24H,12-13,15-16H2,1-8H3;8-9,12,16-18,21H,3,10-11,13-14H2,1-2,4-7H3;7-9,12,16-18,22H,3,10-11,13-14H2,1-2,4-6H3/t21-,23+;21-,24+;21-;22-/m0011/s1
• InChIKey: AXQHAWJWTPMPPS-JUWPNFMBSA-N
• XLogP: 26.74
• TPSA: 300.28 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2130.68
LogP ≤ 5	26.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(4R)-2,2-dimethyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;5-[2-[3-[(4R)-2,2-dimethyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[3-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;5-[2-[3-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile?

The IUPAC name of 3-[2-[3-[(4R)-2,2-dimethyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;5-[2-[3-[(4R)-2,2-dimethyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[3-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;5-[2-[3-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile (CID 157262655) is 3-[2-[3-[(4R)-2,2-dimethyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;5-[2-[3-[(4R)-2,2-dimethyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[3-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;5-[2-[3-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile.

What is the SMILES notation for 3-[2-[3-[(4R)-2,2-dimethyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;5-[2-[3-[(4R)-2,2-dimethyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[3-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;5-[2-[3-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile?

The canonical SMILES for 3-[2-[3-[(4R)-2,2-dimethyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;5-[2-[3-[(4R)-2,2-dimethyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[3-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;5-[2-[3-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile is C=C(C(C)C)N1CC[C@@H](c2cn(C)c3ncc(CC(=O)c4ccc(OC)c(C#N)c4)c(C(F)(F)F)c23)CC1(C)C.C=C(C(C)C)N1CC[C@@H](c2cn(C)c3ncc(CC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1(C)C.COc1ccc(C(=O)Cc2cnc3c(c([C@@H]4CCN(C(=O)[C@H](C)C(C)(C)C)C(C)(C)C4)cn3C)c2C)cc1C#N.Cc1c(CC(=O)c2cccc(C#N)c2)cnc2c1c([C@@H]1CCN(C(=O)[C@H](C)C(C)(C)C)C(C)(C)C1)cn2C.

What is the InChIKey of 3-[2-[3-[(4R)-2,2-dimethyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;5-[2-[3-[(4R)-2,2-dimethyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[3-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;5-[2-[3-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile?

The InChIKey is AXQHAWJWTPMPPS-JUWPNFMBSA-N. The full InChI is InChI=1S/C33H42N4O3.C32H40N4O2.C31H35F3N4O2.C30H33F3N4O/c1-20-25(15-27(38)22-10-11-28(40-9)24(14-22)17-34)18-35-30-29(20)26(19-36(30)8)23-12-13-37(33(6,7)16-23)31(39)21(2)32(3,4)5;1-20-25(15-27(37)23-11-9-10-22(14-23)17-33)18-34-29-28(20)26(19-35(29)8)24-12-13-36(32(6,7)16-24)30(38)21(2)31(3,4)5;1-18(2)19(3)38-11-10-21(14-30(38,4)5)24-17-37(6)29-27(24)28(31(32,33)34)23(16-36-29)13-25(39)20-8-9-26(40-7)22(12-20)15-35;1-18(2)19(3)37-11-10-22(14-29(37,4)5)24-17-36(6)28-26(24)27(30(31,32)33)23(16-35-28)13-25(38)21-9-7-8-20(12-21)15-34/h10-11,14,18-19,21,23H,12-13,15-16H2,1-9H3;9-11,14,18-19,21,24H,12-13,15-16H2,1-8H3;8-9,12,16-18,21H,3,10-11,13-14H2,1-2,4-7H3;7-9,12,16-18,22H,3,10-11,13-14H2,1-2,4-6H3/t21-,23+;21-,24+;21-;22-/m0011/s1.

What are the key properties of 3-[2-[3-[(4R)-2,2-dimethyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;5-[2-[3-[(4R)-2,2-dimethyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[3-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;5-[2-[3-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile?

3-[2-[3-[(4R)-2,2-dimethyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;5-[2-[3-[(4R)-2,2-dimethyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[3-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;5-[2-[3-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile has a molecular weight of 2130.68 g/mol, XLogP of 26.74, 24 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[(4R)-2,2-dimethyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;5-[2-[3-[(4R)-2,2-dimethyl-1-(3-methylbut-1-en-2-yl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile;3-[2-[3-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;5-[2-[3-[(4R)-2,2-dimethyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile is sourced from PubChem (CID 157262655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).