3-[3-fluoro-4-[4-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1,6-dimethyl-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]anilino]piperidine-2,6-dione

C53H65FN10O4 — CID 177355383

About 3-[3-fluoro-4-[4-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1,6-dimethyl-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]anilino]piperidine-2,6-dione

3-[3-fluoro-4-[4-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1,6-dimethyl-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 177355383) has the molecular formula C53H65FN10O4 and a molecular weight of 925.17 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1,6-dimethyl-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-[4-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1,6-dimethyl-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]anilino]piperidine-2,6-dione
• PubChem CID: 177355383
• Molecular Formula: C53H65FN10O4
• Molecular Weight: 925.17 g/mol
• Exact Mass: 924.52
• IUPAC Name: 3-[3-fluoro-4-[4-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1,6-dimethyl-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]anilino]piperidine-2,6-dione
• SMILES: COCc1nc2ccc(C3=CC(C)Nc4c3cc(CN3CCC(c5ccc(C(=O)N6CCC(CN7CCN(c8ccc(NC9CCC(=O)NC9=O)cc8F)CC7C)CC6)cc5)CC3)n4C)cc2[nH]1
• InChI: InChI=1S/C53H65FN10O4/c1-33-25-42(39-9-11-45-47(26-39)58-49(57-45)32-68-4)43-28-41(60(3)51(43)55-33)31-61-19-17-37(18-20-61)36-5-7-38(8-6-36)53(67)62-21-15-35(16-22-62)30-63-23-24-64(29-34(63)2)48-13-10-40(27-44(48)54)56-46-12-14-50(65)59-52(46)66/h5-11,13,25-28,33-35,37,46,55-56H,12,14-24,29-32H2,1-4H3,(H,57,58)(H,59,65,66)
• InChIKey: UEMFITWNQAOOBB-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 143.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.17
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[4-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1,6-dimethyl-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[3-fluoro-4-[4-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1,6-dimethyl-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]anilino]piperidine-2,6-dione (CID 177355383) is 3-[3-fluoro-4-[4-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1,6-dimethyl-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-fluoro-4-[4-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1,6-dimethyl-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[3-fluoro-4-[4-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1,6-dimethyl-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]anilino]piperidine-2,6-dione is COCc1nc2ccc(C3=CC(C)Nc4c3cc(CN3CCC(c5ccc(C(=O)N6CCC(CN7CCN(c8ccc(NC9CCC(=O)NC9=O)cc8F)CC7C)CC6)cc5)CC3)n4C)cc2[nH]1.

What is the InChIKey of 3-[3-fluoro-4-[4-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1,6-dimethyl-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]anilino]piperidine-2,6-dione?

The InChIKey is UEMFITWNQAOOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H65FN10O4/c1-33-25-42(39-9-11-45-47(26-39)58-49(57-45)32-68-4)43-28-41(60(3)51(43)55-33)31-61-19-17-37(18-20-61)36-5-7-38(8-6-36)53(67)62-21-15-35(16-22-62)30-63-23-24-64(29-34(63)2)48-13-10-40(27-44(48)54)56-46-12-14-50(65)59-52(46)66/h5-11,13,25-28,33-35,37,46,55-56H,12,14-24,29-32H2,1-4H3,(H,57,58)(H,59,65,66).

What are the key properties of 3-[3-fluoro-4-[4-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1,6-dimethyl-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]anilino]piperidine-2,6-dione?

3-[3-fluoro-4-[4-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1,6-dimethyl-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 925.17 g/mol, XLogP of 7.09, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-[4-[[1-[4-[1-[[4-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-1,6-dimethyl-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 177355383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).