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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylpentoxy]-4-methylpentanamide

C51H56F3N9O8 — CID 163392969

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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylpentoxy]-4-methylpentanamide

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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylpentoxy]-4-methylpentanamide (PubChem CID 163392969) has the molecular formula C51H56F3N9O8 and a molecular weight of 980.06 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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylpentoxy]-4-methylpentanamide.

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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylpentoxy]-4-methylpentanamide
• PubChem CID: 163392969
• Molecular Formula: C51H56F3N9O8
• Molecular Weight: 980.06 g/mol
• Exact Mass: 979.42
• 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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylpentoxy]-4-methylpentanamide
• SMILES: CCC(C)(CCOC(C)(C)CCC(=O)NCCCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)ncnc21)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C51H56F3N9O8/c1-5-50(4,60-36-12-7-11-34-42(36)48(69)63(47(34)68)38-15-16-40(65)59-46(38)67)20-24-70-49(2,3)19-17-39(64)56-21-8-22-61-28-35(43-44(55)57-29-58-45(43)61)31-13-14-37-32(27-31)18-23-62(37)41(66)26-30-9-6-10-33(25-30)71-51(52,53)54/h6-7,9-14,25,27-29,38,60H,5,8,15-24,26H2,1-4H3,(H,56,64)(H2,55,57,58)(H,59,65,67)
• InChIKey: INNZKTHIZNDAIB-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 220.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.06
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylpentoxy]-4-methylpentanamide?

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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylpentoxy]-4-methylpentanamide (CID 163392969) 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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylpentoxy]-4-methylpentanamide.

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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylpentoxy]-4-methylpentanamide?

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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylpentoxy]-4-methylpentanamide is CCC(C)(CCOC(C)(C)CCC(=O)NCCCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)ncnc21)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylpentoxy]-4-methylpentanamide?

The InChIKey is INNZKTHIZNDAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H56F3N9O8/c1-5-50(4,60-36-12-7-11-34-42(36)48(69)63(47(34)68)38-15-16-40(65)59-46(38)67)20-24-70-49(2,3)19-17-39(64)56-21-8-22-61-28-35(43-44(55)57-29-58-45(43)61)31-13-14-37-32(27-31)18-23-62(37)41(66)26-30-9-6-10-33(25-30)71-51(52,53)54/h6-7,9-14,25,27-29,38,60H,5,8,15-24,26H2,1-4H3,(H,56,64)(H2,55,57,58)(H,59,65,67).

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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylpentoxy]-4-methylpentanamide?

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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylpentoxy]-4-methylpentanamide has a molecular weight of 980.06 g/mol, XLogP of 6.86, 19 rotatable bonds, 4 hydrogen bond donors, and 13 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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylpentoxy]-4-methylpentanamide is sourced from PubChem (CID 163392969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).