N-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]-3-pyridinyl]ethynyl]benzamide

C56H47F3N10O7 — CID 163392931

About N-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]-3-pyridinyl]ethynyl]benzamide

N-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]-3-pyridinyl]ethynyl]benzamide (PubChem CID 163392931) has the molecular formula C56H47F3N10O7 and a molecular weight of 1029.05 g/mol. Its IUPAC name is N-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]-3-pyridinyl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]-3-pyridinyl]ethynyl]benzamide
• PubChem CID: 163392931
• Molecular Formula: C56H47F3N10O7
• Molecular Weight: 1029.05 g/mol
• Exact Mass: 1028.36
• IUPAC Name: N-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]-3-pyridinyl]ethynyl]benzamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCC(=O)c3ccc(C#Cc4ccc(C(=O)NCCCn5cc(-c6ccc7c(c6)CCN7C(=O)Cc6cccc(OC(F)(F)F)c6)c6c(N)ncnc65)cc4)cn3)cc21
• InChI: InChI=1S/C56H47F3N10O7/c1-66-46-27-34(11-17-44(46)69(55(66)75)45-19-21-48(71)65-54(45)74)12-20-47(70)42-16-10-35(30-62-42)7-6-33-8-13-37(14-9-33)53(73)61-23-3-24-67-31-41(50-51(60)63-32-64-52(50)67)38-15-18-43-39(29-38)22-25-68(43)49(72)28-36-4-2-5-40(26-36)76-56(57,58)59/h2,4-5,8-11,13-18,26-27,29-32,45H,3,12,19-25,28H2,1H3,(H,61,73)(H2,60,63,64)(H,65,71,74)
• InChIKey: SUPAYDQWGILOAV-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 218.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.05
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]-3-pyridinyl]ethynyl]benzamide?

The IUPAC name of N-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]-3-pyridinyl]ethynyl]benzamide (CID 163392931) is N-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]-3-pyridinyl]ethynyl]benzamide.

What is the SMILES notation for N-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]-3-pyridinyl]ethynyl]benzamide?

The canonical SMILES for N-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]-3-pyridinyl]ethynyl]benzamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCC(=O)c3ccc(C#Cc4ccc(C(=O)NCCCn5cc(-c6ccc7c(c6)CCN7C(=O)Cc6cccc(OC(F)(F)F)c6)c6c(N)ncnc65)cc4)cn3)cc21.

What is the InChIKey of N-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]-3-pyridinyl]ethynyl]benzamide?

The InChIKey is SUPAYDQWGILOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H47F3N10O7/c1-66-46-27-34(11-17-44(46)69(55(66)75)45-19-21-48(71)65-54(45)74)12-20-47(70)42-16-10-35(30-62-42)7-6-33-8-13-37(14-9-33)53(73)61-23-3-24-67-31-41(50-51(60)63-32-64-52(50)67)38-15-18-43-39(29-38)22-25-68(43)49(72)28-36-4-2-5-40(26-36)76-56(57,58)59/h2,4-5,8-11,13-18,26-27,29-32,45H,3,12,19-25,28H2,1H3,(H,61,73)(H2,60,63,64)(H,65,71,74).

What are the key properties of N-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]-3-pyridinyl]ethynyl]benzamide?

N-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]-3-pyridinyl]ethynyl]benzamide has a molecular weight of 1029.05 g/mol, XLogP of 6.77, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-amino-5-[1-[2-[3-(trifluoromethoxy)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]propyl]-4-[2-[6-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propanoyl]-3-pyridinyl]ethynyl]benzamide is sourced from PubChem (CID 163392931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).