5-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C32H32F2N8O4 — CID 171717487

About 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171717487) has the molecular formula C32H32F2N8O4 and a molecular weight of 630.66 g/mol. Its IUPAC name is 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 171717487
• Molecular Formula: C32H32F2N8O4
• Molecular Weight: 630.66 g/mol
• Exact Mass: 630.25
• IUPAC Name: 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Cc1cnc(Nc2cc(C3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc(N3CCC(F)(F)C3)n2)cn1
• InChI: InChI=1S/C32H32F2N8O4/c1-18-15-36-26(16-35-18)37-25-12-20(13-27(38-25)41-11-8-32(33,34)17-41)19-6-9-40(10-7-19)21-2-3-22-23(14-21)31(46)42(30(22)45)24-4-5-28(43)39-29(24)44/h2-3,12-16,19,24H,4-11,17H2,1H3,(H,36,37,38)(H,39,43,44)
• InChIKey: CGPQNPVKRLVDAI-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 140.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.66
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171717487) is 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1cnc(Nc2cc(C3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc(N3CCC(F)(F)C3)n2)cn1.

What is the InChIKey of 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is CGPQNPVKRLVDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N8O4/c1-18-15-36-26(16-35-18)37-25-12-20(13-27(38-25)41-11-8-32(33,34)17-41)19-6-9-40(10-7-19)21-2-3-22-23(14-21)31(46)42(30(22)45)24-4-5-28(43)39-29(24)44/h2-3,12-16,19,24H,4-11,17H2,1H3,(H,36,37,38)(H,39,43,44).

What are the key properties of 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 630.66 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171717487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).