1-[5-[5-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]-2-azaspiro[3.3]heptan-6-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile

C41H37FN12O5S — CID 169207590

About 1-[5-[5-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]-2-azaspiro[3.3]heptan-6-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile

1-[5-[5-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]-2-azaspiro[3.3]heptan-6-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 169207590) has the molecular formula C41H37FN12O5S and a molecular weight of 828.89 g/mol. Its IUPAC name is 1-[5-[5-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]-2-azaspiro[3.3]heptan-6-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 1-[5-[5-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]-2-azaspiro[3.3]heptan-6-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 169207590
• Molecular Formula: C41H37FN12O5S
• Molecular Weight: 828.89 g/mol
• Exact Mass: 828.27
• IUPAC Name: 1-[5-[5-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]-2-azaspiro[3.3]heptan-6-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile
• SMILES: CNc1cc(-n2ccc3cc(C#N)cnc32)ncc1-c1nnc(C2CC3(C2)CN(C(=O)CN2CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC2)C3)s1
• InChI: InChI=1S/C41H37FN12O5S/c1-44-29-13-32(53-5-4-23-10-22(16-43)17-46-35(23)53)45-18-27(29)38-49-48-37(60-38)24-14-41(15-24)20-52(21-41)34(56)19-50-6-8-51(9-7-50)31-12-26-25(11-28(31)42)39(58)54(40(26)59)30-2-3-33(55)47-36(30)57/h4-5,10-13,17-18,24,30H,2-3,6-9,14-15,19-21H2,1H3,(H,44,45)(H,47,55,57)
• InChIKey: GSRSHSNSKIHNGF-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 202.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.89
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]-2-azaspiro[3.3]heptan-6-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile?

The IUPAC name of 1-[5-[5-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]-2-azaspiro[3.3]heptan-6-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 169207590) is 1-[5-[5-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]-2-azaspiro[3.3]heptan-6-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile.

What is the SMILES notation for 1-[5-[5-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]-2-azaspiro[3.3]heptan-6-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile?

The canonical SMILES for 1-[5-[5-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]-2-azaspiro[3.3]heptan-6-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile is CNc1cc(-n2ccc3cc(C#N)cnc32)ncc1-c1nnc(C2CC3(C2)CN(C(=O)CN2CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC2)C3)s1.

What is the InChIKey of 1-[5-[5-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]-2-azaspiro[3.3]heptan-6-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile?

The InChIKey is GSRSHSNSKIHNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37FN12O5S/c1-44-29-13-32(53-5-4-23-10-22(16-43)17-46-35(23)53)45-18-27(29)38-49-48-37(60-38)24-14-41(15-24)20-52(21-41)34(56)19-50-6-8-51(9-7-50)31-12-26-25(11-28(31)42)39(58)54(40(26)59)30-2-3-33(55)47-36(30)57/h4-5,10-13,17-18,24,30H,2-3,6-9,14-15,19-21H2,1H3,(H,44,45)(H,47,55,57).

What are the key properties of 1-[5-[5-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]-2-azaspiro[3.3]heptan-6-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile?

1-[5-[5-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]-2-azaspiro[3.3]heptan-6-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 828.89 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]-2-azaspiro[3.3]heptan-6-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 169207590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).