1-(3-chloro-5-methoxyphenyl)-2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[(4R)-4-[5-[2-(3-chloro-5-methoxyphenyl)-2-oxoethyl]-1,4-dimethylpyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]-2-methylpropan-1-one;3-[2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-hydroxybenzonitrile;3-[2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile

C125H149Cl2F3N14O8 — CID 158793249

About 1-(3-chloro-5-methoxyphenyl)-2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[(4R)-4-[5-[2-(3-chloro-5-methoxyphenyl)-2-oxoethyl]-1,4-dimethylpyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]-2-methylpropan-1-one;3-[2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-hydroxybenzonitrile;3-[2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile

1-(3-chloro-5-methoxyphenyl)-2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[(4R)-4-[5-[2-(3-chloro-5-methoxyphenyl)-2-oxoethyl]-1,4-dimethylpyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]-2-methylpropan-1-one;3-[2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-hydroxybenzonitrile;3-[2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile (PubChem CID 158793249) has the molecular formula C125H149Cl2F3N14O8 and a molecular weight of 2103.56 g/mol. Its IUPAC name is 1-(3-chloro-5-methoxyphenyl)-2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[(4R)-4-[5-[2-(3-chloro-5-methoxyphenyl)-2-oxoethyl]-1,4-dimethylpyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]-2-methylpropan-1-one;3-[2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-hydroxybenzonitrile;3-[2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile.

Molecular Properties

• Compound Name: 1-(3-chloro-5-methoxyphenyl)-2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[(4R)-4-[5-[2-(3-chloro-5-methoxyphenyl)-2-oxoethyl]-1,4-dimethylpyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]-2-methylpropan-1-one;3-[2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-hydroxybenzonitrile;3-[2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
• PubChem CID: 158793249
• Molecular Formula: C125H149Cl2F3N14O8
• Molecular Weight: 2103.56 g/mol
• Exact Mass: 2101.10
• IUPAC Name: 1-(3-chloro-5-methoxyphenyl)-2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[(4R)-4-[5-[2-(3-chloro-5-methoxyphenyl)-2-oxoethyl]-1,4-dimethylpyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]-2-methylpropan-1-one;3-[2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-hydroxybenzonitrile;3-[2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
• SMILES: C=C(C1CCCC1)N1CC[C@@H](c2cn(C)c3ncc(CC(=O)c4cc(Cl)cc(OC)c4)c(C)c23)CC1(C)C.C=C(C1CCCC1)N1CC[C@@H](c2cn(C)c3ncc(CC(=O)c4cc(O)cc(C#N)c4)c(C)c23)CC1(C)C.C=C(C1CCCC1)N1CC[C@@H](c2cn(C)c3ncc(CC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1(C)C.COc1cc(Cl)cc(C(=O)Cc2cnc3c(c([C@@H]4CCN(C(=O)C(C)C)C(C)(C)C4)cn3C)c2C)c1
• InChI: InChI=1S/C32H40ClN3O2.C32H35F3N4O.C32H38N4O2.C29H36ClN3O3/c1-20-25(15-29(37)24-13-26(33)16-27(14-24)38-6)18-34-31-30(20)28(19-35(31)5)23-11-12-36(32(3,4)17-23)21(2)22-9-7-8-10-22;1-20(22-9-5-6-10-22)39-13-12-24(16-31(39,2)3)26-19-38(4)30-28(26)29(32(33,34)35)25(18-37-30)15-27(40)23-11-7-8-21(14-23)17-36;1-20-26(15-29(38)25-12-22(17-33)13-27(37)14-25)18-34-31-30(20)28(19-35(31)5)24-10-11-36(32(3,4)16-24)21(2)23-8-6-7-9-23;1-17(2)28(35)33-9-8-19(14-29(33,4)5)24-16-32(6)27-26(24)18(3)21(15-31-27)12-25(34)20-10-22(30)13-23(11-20)36-7/h13-14,16,18-19,22-23H,2,7-12,15,17H2,1,3-6H3;7-8,11,14,18-19,22,24H,1,5-6,9-10,12-13,15-16H2,2-4H3;12-14,18-19,23-24,37H,2,6-11,15-16H2,1,3-5H3;10-11,13,15-17,19H,8-9,12,14H2,1-7H3/t23-;2*24-;19-/m1111/s1
• InChIKey: ISNUROFZSKHIFT-XEZZFNDRSA-N
• XLogP: 27.84
• TPSA: 255.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2103.56
LogP ≤ 5	27.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-methoxyphenyl)-2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[(4R)-4-[5-[2-(3-chloro-5-methoxyphenyl)-2-oxoethyl]-1,4-dimethylpyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]-2-methylpropan-1-one;3-[2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-hydroxybenzonitrile;3-[2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The IUPAC name of 1-(3-chloro-5-methoxyphenyl)-2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[(4R)-4-[5-[2-(3-chloro-5-methoxyphenyl)-2-oxoethyl]-1,4-dimethylpyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]-2-methylpropan-1-one;3-[2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-hydroxybenzonitrile;3-[2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile (CID 158793249) is 1-(3-chloro-5-methoxyphenyl)-2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[(4R)-4-[5-[2-(3-chloro-5-methoxyphenyl)-2-oxoethyl]-1,4-dimethylpyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]-2-methylpropan-1-one;3-[2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-hydroxybenzonitrile;3-[2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile.

What is the SMILES notation for 1-(3-chloro-5-methoxyphenyl)-2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[(4R)-4-[5-[2-(3-chloro-5-methoxyphenyl)-2-oxoethyl]-1,4-dimethylpyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]-2-methylpropan-1-one;3-[2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-hydroxybenzonitrile;3-[2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The canonical SMILES for 1-(3-chloro-5-methoxyphenyl)-2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[(4R)-4-[5-[2-(3-chloro-5-methoxyphenyl)-2-oxoethyl]-1,4-dimethylpyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]-2-methylpropan-1-one;3-[2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-hydroxybenzonitrile;3-[2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile is C=C(C1CCCC1)N1CC[C@@H](c2cn(C)c3ncc(CC(=O)c4cc(Cl)cc(OC)c4)c(C)c23)CC1(C)C.C=C(C1CCCC1)N1CC[C@@H](c2cn(C)c3ncc(CC(=O)c4cc(O)cc(C#N)c4)c(C)c23)CC1(C)C.C=C(C1CCCC1)N1CC[C@@H](c2cn(C)c3ncc(CC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1(C)C.COc1cc(Cl)cc(C(=O)Cc2cnc3c(c([C@@H]4CCN(C(=O)C(C)C)C(C)(C)C4)cn3C)c2C)c1.

What is the InChIKey of 1-(3-chloro-5-methoxyphenyl)-2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[(4R)-4-[5-[2-(3-chloro-5-methoxyphenyl)-2-oxoethyl]-1,4-dimethylpyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]-2-methylpropan-1-one;3-[2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-hydroxybenzonitrile;3-[2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The InChIKey is ISNUROFZSKHIFT-XEZZFNDRSA-N. The full InChI is InChI=1S/C32H40ClN3O2.C32H35F3N4O.C32H38N4O2.C29H36ClN3O3/c1-20-25(15-29(37)24-13-26(33)16-27(14-24)38-6)18-34-31-30(20)28(19-35(31)5)23-11-12-36(32(3,4)17-23)21(2)22-9-7-8-10-22;1-20(22-9-5-6-10-22)39-13-12-24(16-31(39,2)3)26-19-38(4)30-28(26)29(32(33,34)35)25(18-37-30)15-27(40)23-11-7-8-21(14-23)17-36;1-20-26(15-29(38)25-12-22(17-33)13-27(37)14-25)18-34-31-30(20)28(19-35(31)5)24-10-11-36(32(3,4)16-24)21(2)23-8-6-7-9-23;1-17(2)28(35)33-9-8-19(14-29(33,4)5)24-16-32(6)27-26(24)18(3)21(15-31-27)12-25(34)20-10-22(30)13-23(11-20)36-7/h13-14,16,18-19,22-23H,2,7-12,15,17H2,1,3-6H3;7-8,11,14,18-19,22,24H,1,5-6,9-10,12-13,15-16H2,2-4H3;12-14,18-19,23-24,37H,2,6-11,15-16H2,1,3-5H3;10-11,13,15-17,19H,8-9,12,14H2,1-7H3/t23-;2*24-;19-/m1111/s1.

What are the key properties of 1-(3-chloro-5-methoxyphenyl)-2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[(4R)-4-[5-[2-(3-chloro-5-methoxyphenyl)-2-oxoethyl]-1,4-dimethylpyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]-2-methylpropan-1-one;3-[2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-hydroxybenzonitrile;3-[2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

1-(3-chloro-5-methoxyphenyl)-2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[(4R)-4-[5-[2-(3-chloro-5-methoxyphenyl)-2-oxoethyl]-1,4-dimethylpyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]-2-methylpropan-1-one;3-[2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-hydroxybenzonitrile;3-[2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile has a molecular weight of 2103.56 g/mol, XLogP of 27.84, 25 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-5-methoxyphenyl)-2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]ethanone;1-[(4R)-4-[5-[2-(3-chloro-5-methoxyphenyl)-2-oxoethyl]-1,4-dimethylpyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylpiperidin-1-yl]-2-methylpropan-1-one;3-[2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-5-hydroxybenzonitrile;3-[2-[3-[(4R)-1-(1-cyclopentylethenyl)-2,2-dimethylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile is sourced from PubChem (CID 158793249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).