3-[[2-fluoro-6-[4-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione

C50H58FN11O4 — CID 177355181

About 3-[[2-fluoro-6-[4-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione

3-[[2-fluoro-6-[4-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione (PubChem CID 177355181) has the molecular formula C50H58FN11O4 and a molecular weight of 896.09 g/mol. Its IUPAC name is 3-[[2-fluoro-6-[4-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[[2-fluoro-6-[4-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione
• PubChem CID: 177355181
• Molecular Formula: C50H58FN11O4
• Molecular Weight: 896.09 g/mol
• Exact Mass: 895.47
• IUPAC Name: 3-[[2-fluoro-6-[4-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione
• SMILES: COCc1nc2ccc(-c3ccnc4c3cc(CN3CCC(c5ccc(C(=O)N6CCC(CN7CCN(c8ccc(NC9CCC(=O)NC9=O)c(F)n8)CC7)CC6)cc5)CC3)n4C)cc2[nH]1
• InChI: InChI=1S/C50H58FN11O4/c1-58-37(28-39-38(13-18-52-48(39)58)36-7-8-40-43(27-36)55-44(54-40)31-66-2)30-59-19-16-34(17-20-59)33-3-5-35(6-4-33)50(65)62-21-14-32(15-22-62)29-60-23-25-61(26-24-60)45-11-9-41(47(51)56-45)53-42-10-12-46(63)57-49(42)64/h3-9,11,13,18,27-28,32,34,42,53H,10,12,14-17,19-26,29-31H2,1-2H3,(H,54,55)(H,57,63,64)
• InChIKey: UQKPISHPJIJITH-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 156.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.09
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-6-[4-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione?

The IUPAC name of 3-[[2-fluoro-6-[4-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione (CID 177355181) is 3-[[2-fluoro-6-[4-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione.

What is the SMILES notation for 3-[[2-fluoro-6-[4-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione?

The canonical SMILES for 3-[[2-fluoro-6-[4-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione is COCc1nc2ccc(-c3ccnc4c3cc(CN3CCC(c5ccc(C(=O)N6CCC(CN7CCN(c8ccc(NC9CCC(=O)NC9=O)c(F)n8)CC7)CC6)cc5)CC3)n4C)cc2[nH]1.

What is the InChIKey of 3-[[2-fluoro-6-[4-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione?

The InChIKey is UQKPISHPJIJITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58FN11O4/c1-58-37(28-39-38(13-18-52-48(39)58)36-7-8-40-43(27-36)55-44(54-40)31-66-2)30-59-19-16-34(17-20-59)33-3-5-35(6-4-33)50(65)62-21-14-32(15-22-62)29-60-23-25-61(26-24-60)45-11-9-41(47(51)56-45)53-42-10-12-46(63)57-49(42)64/h3-9,11,13,18,27-28,32,34,42,53H,10,12,14-17,19-26,29-31H2,1-2H3,(H,54,55)(H,57,63,64).

What are the key properties of 3-[[2-fluoro-6-[4-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione?

3-[[2-fluoro-6-[4-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione has a molecular weight of 896.09 g/mol, XLogP of 6.07, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-fluoro-6-[4-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione is sourced from PubChem (CID 177355181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).