5-[[[1-[6-[5-[(2R)-2-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione

C41H38F3N9O4 — CID 168871812

About 5-[[[1-[6-[5-[(2R)-2-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione

5-[[[1-[6-[5-[(2R)-2-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione (PubChem CID 168871812) has the molecular formula C41H38F3N9O4 and a molecular weight of 777.81 g/mol. Its IUPAC name is 5-[[[1-[6-[5-[(2R)-2-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[[[1-[6-[5-[(2R)-2-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione
• PubChem CID: 168871812
• Molecular Formula: C41H38F3N9O4
• Molecular Weight: 777.81 g/mol
• Exact Mass: 777.30
• IUPAC Name: 5-[[[1-[6-[5-[(2R)-2-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione
• SMILES: CN(Cc1ccc2c(c1F)C(=O)N(C1CCC(=O)NC1=O)C2=O)C1CCN(c2cccc(-c3cnn4ccc(N5CCC[C@@H]5c5ccc(F)cc5F)nc34)n2)CC1
• InChI: InChI=1S/C41H38F3N9O4/c1-49(22-23-7-9-27-36(37(23)44)41(57)53(40(27)56)32-11-12-35(54)48-39(32)55)25-13-17-50(18-14-25)33-6-2-4-30(46-33)28-21-45-52-19-15-34(47-38(28)52)51-16-3-5-31(51)26-10-8-24(42)20-29(26)43/h2,4,6-10,15,19-21,25,31-32H,3,5,11-14,16-18,22H2,1H3,(H,48,54,55)/t31-,32?/m1/s1
• InChIKey: ZRRHYADFXOKJAG-XGDNGBMYSA-N
• XLogP: 5.05
• TPSA: 136.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.81
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[[1-[6-[5-[(2R)-2-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione?

The IUPAC name of 5-[[[1-[6-[5-[(2R)-2-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione (CID 168871812) is 5-[[[1-[6-[5-[(2R)-2-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione.

What is the SMILES notation for 5-[[[1-[6-[5-[(2R)-2-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione?

The canonical SMILES for 5-[[[1-[6-[5-[(2R)-2-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione is CN(Cc1ccc2c(c1F)C(=O)N(C1CCC(=O)NC1=O)C2=O)C1CCN(c2cccc(-c3cnn4ccc(N5CCC[C@@H]5c5ccc(F)cc5F)nc34)n2)CC1.

What is the InChIKey of 5-[[[1-[6-[5-[(2R)-2-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione?

The InChIKey is ZRRHYADFXOKJAG-XGDNGBMYSA-N. The full InChI is InChI=1S/C41H38F3N9O4/c1-49(22-23-7-9-27-36(37(23)44)41(57)53(40(27)56)32-11-12-35(54)48-39(32)55)25-13-17-50(18-14-25)33-6-2-4-30(46-33)28-21-45-52-19-15-34(47-38(28)52)51-16-3-5-31(51)26-10-8-24(42)20-29(26)43/h2,4,6-10,15,19-21,25,31-32H,3,5,11-14,16-18,22H2,1H3,(H,48,54,55)/t31-,32?/m1/s1.

What are the key properties of 5-[[[1-[6-[5-[(2R)-2-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione?

5-[[[1-[6-[5-[(2R)-2-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione has a molecular weight of 777.81 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[1-[6-[5-[(2R)-2-(2,4-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione is sourced from PubChem (CID 168871812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).