3-[6-[[4-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C39H36F3N9O3 — CID 168871856

About 3-[6-[[4-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[4-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 168871856) has the molecular formula C39H36F3N9O3 and a molecular weight of 735.77 g/mol. Its IUPAC name is 3-[6-[[4-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[4-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 168871856
• Molecular Formula: C39H36F3N9O3
• Molecular Weight: 735.77 g/mol
• Exact Mass: 735.29
• IUPAC Name: 3-[6-[[4-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(ccc(CN4CCN(c5cccc(-c6cnn7ccc(N8CCC[C@@H]8c8cc(F)ccc8F)nc67)n5)CC4)c3F)C2=O)C(=O)N1
• InChI: InChI=1S/C39H36F3N9O3/c40-24-7-9-29(41)26(19-24)31-4-2-13-49(31)34-12-14-51-37(45-34)27(20-43-51)30-3-1-5-33(44-30)48-17-15-47(16-18-48)21-23-6-8-25-28(36(23)42)22-50(39(25)54)32-10-11-35(52)46-38(32)53/h1,3,5-9,12,14,19-20,31-32H,2,4,10-11,13,15-18,21-22H2,(H,46,52,53)/t31-,32?/m1/s1
• InChIKey: NZPSYRHVTAXCII-XGDNGBMYSA-N
• XLogP: 4.63
• TPSA: 119.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.77
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
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 3-[6-[[4-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[4-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 168871856) is 3-[6-[[4-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[4-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[4-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(ccc(CN4CCN(c5cccc(-c6cnn7ccc(N8CCC[C@@H]8c8cc(F)ccc8F)nc67)n5)CC4)c3F)C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[[4-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is NZPSYRHVTAXCII-XGDNGBMYSA-N. The full InChI is InChI=1S/C39H36F3N9O3/c40-24-7-9-29(41)26(19-24)31-4-2-13-49(31)34-12-14-51-37(45-34)27(20-43-51)30-3-1-5-33(44-30)48-17-15-47(16-18-48)21-23-6-8-25-28(36(23)42)22-50(39(25)54)32-10-11-35(52)46-38(32)53/h1,3,5-9,12,14,19-20,31-32H,2,4,10-11,13,15-18,21-22H2,(H,46,52,53)/t31-,32?/m1/s1.

What are the key properties of 3-[6-[[4-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[4-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 735.77 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[4-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 168871856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).