3-[3-fluoro-4-[4-[[1-[4-[1-[(1S)-1-[4-[2-[(1R)-1-methoxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione

C59H77FN10O5Si — CID 177354096

About 3-[3-fluoro-4-[4-[[1-[4-[1-[(1S)-1-[4-[2-[(1R)-1-methoxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione

3-[3-fluoro-4-[4-[[1-[4-[1-[(1S)-1-[4-[2-[(1R)-1-methoxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 177354096) has the molecular formula C59H77FN10O5Si and a molecular weight of 1053.41 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-[[1-[4-[1-[(1S)-1-[4-[2-[(1R)-1-methoxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-[4-[[1-[4-[1-[(1S)-1-[4-[2-[(1R)-1-methoxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione
• PubChem CID: 177354096
• Molecular Formula: C59H77FN10O5Si
• Molecular Weight: 1053.41 g/mol
• Exact Mass: 1052.58
• IUPAC Name: 3-[3-fluoro-4-[4-[[1-[4-[1-[(1S)-1-[4-[2-[(1R)-1-methoxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione
• SMILES: CO[C@H](C)c1nc2ccc(-c3ccnc4c3cc([C@H](C)N3CCC(c5ccc(C(=O)N6CCC(CN7CCN(c8ccc(NC9CCC(=O)NC9=O)cc8F)CC7)CC6)cc5)CC3)n4C)cc2n1COCC[Si](C)(C)C
• InChI: InChI=1S/C59H77FN10O5Si/c1-39(53-36-48-47(18-23-61-57(48)65(53)3)45-12-14-50-54(34-45)70(56(63-50)40(2)74-4)38-75-32-33-76(5,6)7)67-26-21-43(22-27-67)42-8-10-44(11-9-42)59(73)69-24-19-41(20-25-69)37-66-28-30-68(31-29-66)52-16-13-46(35-49(52)60)62-51-15-17-55(71)64-58(51)72/h8-14,16,18,23,34-36,39-41,43,51,62H,15,17,19-22,24-33,37-38H2,1-7H3,(H,64,71,72)/t39-,40+,51?/m0/s1
• InChIKey: YTYAJTLURHUQGN-FALBUZNRSA-N
• XLogP: 9.58
• TPSA: 142.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.41
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-[(1S)-1-[4-[2-[(1R)-1-methoxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[3-fluoro-4-[4-[[1-[4-[1-[(1S)-1-[4-[2-[(1R)-1-methoxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione (CID 177354096) is 3-[3-fluoro-4-[4-[[1-[4-[1-[(1S)-1-[4-[2-[(1R)-1-methoxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-fluoro-4-[4-[[1-[4-[1-[(1S)-1-[4-[2-[(1R)-1-methoxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[3-fluoro-4-[4-[[1-[4-[1-[(1S)-1-[4-[2-[(1R)-1-methoxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione is CO[C@H](C)c1nc2ccc(-c3ccnc4c3cc([C@H](C)N3CCC(c5ccc(C(=O)N6CCC(CN7CCN(c8ccc(NC9CCC(=O)NC9=O)cc8F)CC7)CC6)cc5)CC3)n4C)cc2n1COCC[Si](C)(C)C.

What is the InChIKey of 3-[3-fluoro-4-[4-[[1-[4-[1-[(1S)-1-[4-[2-[(1R)-1-methoxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione?

The InChIKey is YTYAJTLURHUQGN-FALBUZNRSA-N. The full InChI is InChI=1S/C59H77FN10O5Si/c1-39(53-36-48-47(18-23-61-57(48)65(53)3)45-12-14-50-54(34-45)70(56(63-50)40(2)74-4)38-75-32-33-76(5,6)7)67-26-21-43(22-27-67)42-8-10-44(11-9-42)59(73)69-24-19-41(20-25-69)37-66-28-30-68(31-29-66)52-16-13-46(35-49(52)60)62-51-15-17-55(71)64-58(51)72/h8-14,16,18,23,34-36,39-41,43,51,62H,15,17,19-22,24-33,37-38H2,1-7H3,(H,64,71,72)/t39-,40+,51?/m0/s1.

What are the key properties of 3-[3-fluoro-4-[4-[[1-[4-[1-[(1S)-1-[4-[2-[(1R)-1-methoxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione?

3-[3-fluoro-4-[4-[[1-[4-[1-[(1S)-1-[4-[2-[(1R)-1-methoxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 1053.41 g/mol, XLogP of 9.58, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-[4-[[1-[4-[1-[(1S)-1-[4-[2-[(1R)-1-methoxyethyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 177354096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).