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

C39H39F2N9O2 — CID 175906767

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

3-[5-[[4-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 175906767) has the molecular formula C39H39F2N9O2 and a molecular weight of 703.80 g/mol. Its IUPAC name is 3-[5-[[4-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[4-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175906767
• Molecular Formula: C39H39F2N9O2
• Molecular Weight: 703.80 g/mol
• Exact Mass: 703.32
• IUPAC Name: 3-[5-[[4-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3ccc(CN4CCN(c5cccc(-c6cnn7ccc(N8CCC[C@@H]8c8cc(F)ccc8F)nc67)n5)CC4)cc3C2)C(=O)N1
• InChI: InChI=1S/C39H39F2N9O2/c40-28-8-9-31(41)29(20-28)33-4-2-13-49(33)36-12-14-50-38(44-36)30(21-42-50)32-3-1-5-35(43-32)47-17-15-46(16-18-47)22-25-6-7-26-23-48(24-27(26)19-25)34-10-11-37(51)45-39(34)52/h1,3,5-9,12,14,19-21,33-34H,2,4,10-11,13,15-18,22-24H2,(H,45,51,52)/t33-,34?/m1/s1
• InChIKey: MQEHYUMNAZUPJH-BONSOQDYSA-N
• XLogP: 4.85
• TPSA: 102.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.80
LogP ≤ 5	4.85
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-[5-[[4-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[[4-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 175906767) is 3-[5-[[4-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-[[4-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CN4CCN(c5cccc(-c6cnn7ccc(N8CCC[C@@H]8c8cc(F)ccc8F)nc67)n5)CC4)cc3C2)C(=O)N1.

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

The InChIKey is MQEHYUMNAZUPJH-BONSOQDYSA-N. The full InChI is InChI=1S/C39H39F2N9O2/c40-28-8-9-31(41)29(20-28)33-4-2-13-49(33)36-12-14-50-38(44-36)30(21-42-50)32-3-1-5-35(43-32)47-17-15-46(16-18-47)22-25-6-7-26-23-48(24-27(26)19-25)34-10-11-37(51)45-39(34)52/h1,3,5-9,12,14,19-21,33-34H,2,4,10-11,13,15-18,22-24H2,(H,45,51,52)/t33-,34?/m1/s1.

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

3-[5-[[4-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 703.80 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[4-[6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175906767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).