1-[5-[1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile

C42H47N13O3 — CID 164567870

About 1-[5-[1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile

1-[5-[1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 164567870) has the molecular formula C42H47N13O3 and a molecular weight of 781.93 g/mol. Its IUPAC name is 1-[5-[1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 1-[5-[1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 164567870
• Molecular Formula: C42H47N13O3
• Molecular Weight: 781.93 g/mol
• Exact Mass: 781.39
• IUPAC Name: 1-[5-[1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile
• SMILES: CC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1-c1cn(C2CCC(CN3CCN(c4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CC2)nn1
• InChI: InChI=1S/C42H47N13O3/c1-26(2)46-32-20-37(53-14-13-29-19-28(21-43)22-45-40(29)53)44-23-31(32)33-25-54(49-48-33)30-9-7-27(8-10-30)24-51-15-17-52(18-16-51)34-5-4-6-35-39(34)50(3)42(58)55(35)36-11-12-38(56)47-41(36)57/h4-6,13-14,19-20,22-23,25-27,30,36H,7-12,15-18,24H2,1-3H3,(H,44,46)(H,47,56,57)
• InChIKey: KKOWVTPEEHPXNJ-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 176.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.93
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile?

The IUPAC name of 1-[5-[1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 164567870) is 1-[5-[1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile.

What is the SMILES notation for 1-[5-[1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile?

The canonical SMILES for 1-[5-[1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile is CC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1-c1cn(C2CCC(CN3CCN(c4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CC2)nn1.

What is the InChIKey of 1-[5-[1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile?

The InChIKey is KKOWVTPEEHPXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N13O3/c1-26(2)46-32-20-37(53-14-13-29-19-28(21-43)22-45-40(29)53)44-23-31(32)33-25-54(49-48-33)30-9-7-27(8-10-30)24-51-15-17-52(18-16-51)34-5-4-6-35-39(34)50(3)42(58)55(35)36-11-12-38(56)47-41(36)57/h4-6,13-14,19-20,22-23,25-27,30,36H,7-12,15-18,24H2,1-3H3,(H,44,46)(H,47,56,57).

What are the key properties of 1-[5-[1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile?

1-[5-[1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 781.93 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[1-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 164567870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).