2-[(2R,5R)-2-[(3,4-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;2-[(2R,5R)-2-[(4,5-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[4-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone

C116H148F4N24O6 — CID 158765587

About 2-[(2R,5R)-2-[(3,4-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;2-[(2R,5R)-2-[(4,5-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[4-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone

2-[(2R,5R)-2-[(3,4-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;2-[(2R,5R)-2-[(4,5-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[4-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone (PubChem CID 158765587) has the molecular formula C116H148F4N24O6 and a molecular weight of 2050.61 g/mol. Its IUPAC name is 2-[(2R,5R)-2-[(3,4-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;2-[(2R,5R)-2-[(4,5-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[4-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(2R,5R)-2-[(3,4-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;2-[(2R,5R)-2-[(4,5-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[4-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone
• PubChem CID: 158765587
• Molecular Formula: C116H148F4N24O6
• Molecular Weight: 2050.61 g/mol
• Exact Mass: 2049.19
• IUPAC Name: 2-[(2R,5R)-2-[(3,4-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;2-[(2R,5R)-2-[(4,5-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[4-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone
• SMILES: Cc1cn(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)nc1C.Cc1cnn(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)c1C.Cc1nc(CO)cn1C[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3ccc(F)cc3)cc21.Cc1ncc(CO)n1C[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3ccc(F)cc3)cc21
• InChI: InChI=1S/2C29H37FN6O2.2C29H37FN6O/c1-19-14-34(24(12-31-19)15-35-20(2)32-13-25(35)17-37)16-27(38)36-18-29(3,4)28-26(36)10-22(11-33-28)9-21-5-7-23(30)8-6-21;1-19-13-35(25(12-31-19)15-34-14-24(17-37)33-20(34)2)16-27(38)36-18-29(3,4)28-26(36)10-22(11-32-28)9-21-5-7-23(30)8-6-21;1-19-14-35(33-21(19)3)16-25-13-31-20(2)15-34(25)17-27(37)36-18-29(4,5)28-26(36)11-23(12-32-28)10-22-6-8-24(30)9-7-22;1-19-12-33-36(21(19)3)16-25-14-31-20(2)15-34(25)17-27(37)35-18-29(4,5)28-26(35)11-23(13-32-28)10-22-6-8-24(30)9-7-22/h5-8,10-11,13,19,24,31,37H,9,12,14-18H2,1-4H3;5-8,10-11,14,19,25,31,37H,9,12-13,15-18H2,1-4H3;6-9,11-12,14,20,25,31H,10,13,15-18H2,1-5H3;6-9,11-13,20,25,31H,10,14-18H2,1-5H3/t19-,24-;19-,25-;2*20-,25-/m1111/s1
• InChIKey: IPFHVWQSYYUFQZ-RGBWQJKQSA-N
• XLogP: 12.81
• TPSA: 305.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2050.61
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R)-2-[(3,4-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;2-[(2R,5R)-2-[(4,5-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[4-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone?

The IUPAC name of 2-[(2R,5R)-2-[(3,4-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;2-[(2R,5R)-2-[(4,5-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[4-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone (CID 158765587) is 2-[(2R,5R)-2-[(3,4-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;2-[(2R,5R)-2-[(4,5-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[4-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone.

What is the SMILES notation for 2-[(2R,5R)-2-[(3,4-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;2-[(2R,5R)-2-[(4,5-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[4-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone?

The canonical SMILES for 2-[(2R,5R)-2-[(3,4-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;2-[(2R,5R)-2-[(4,5-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[4-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone is Cc1cn(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)nc1C.Cc1cnn(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)c1C.Cc1nc(CO)cn1C[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3ccc(F)cc3)cc21.Cc1ncc(CO)n1C[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3ccc(F)cc3)cc21.

What is the InChIKey of 2-[(2R,5R)-2-[(3,4-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;2-[(2R,5R)-2-[(4,5-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[4-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone?

The InChIKey is IPFHVWQSYYUFQZ-RGBWQJKQSA-N. The full InChI is InChI=1S/2C29H37FN6O2.2C29H37FN6O/c1-19-14-34(24(12-31-19)15-35-20(2)32-13-25(35)17-37)16-27(38)36-18-29(3,4)28-26(36)10-22(11-33-28)9-21-5-7-23(30)8-6-21;1-19-13-35(25(12-31-19)15-34-14-24(17-37)33-20(34)2)16-27(38)36-18-29(3,4)28-26(36)10-22(11-32-28)9-21-5-7-23(30)8-6-21;1-19-14-35(33-21(19)3)16-25-13-31-20(2)15-34(25)17-27(37)36-18-29(4,5)28-26(36)11-23(12-32-28)10-22-6-8-24(30)9-7-22;1-19-12-33-36(21(19)3)16-25-14-31-20(2)15-34(25)17-27(37)35-18-29(4,5)28-26(35)11-23(13-32-28)10-22-6-8-24(30)9-7-22/h5-8,10-11,13,19,24,31,37H,9,12,14-18H2,1-4H3;5-8,10-11,14,19,25,31,37H,9,12-13,15-18H2,1-4H3;6-9,11-12,14,20,25,31H,10,13,15-18H2,1-5H3;6-9,11-13,20,25,31H,10,14-18H2,1-5H3/t19-,24-;19-,25-;2*20-,25-/m1111/s1.

What are the key properties of 2-[(2R,5R)-2-[(3,4-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;2-[(2R,5R)-2-[(4,5-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[4-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone?

2-[(2R,5R)-2-[(3,4-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;2-[(2R,5R)-2-[(4,5-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[4-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone has a molecular weight of 2050.61 g/mol, XLogP of 12.81, 26 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5R)-2-[(3,4-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;2-[(2R,5R)-2-[(4,5-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[4-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[5-(hydroxymethyl)-2-methylimidazol-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 158765587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).