N-[2-[(2S)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluoroethyl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C44H50FN9O6 — CID 166537256

About N-[2-[(2S)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluoroethyl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[2-[(2S)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluoroethyl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 166537256) has the molecular formula C44H50FN9O6 and a molecular weight of 819.94 g/mol. Its IUPAC name is N-[2-[(2S)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluoroethyl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluoroethyl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 166537256
• Molecular Formula: C44H50FN9O6
• Molecular Weight: 819.94 g/mol
• Exact Mass: 819.39
• IUPAC Name: N-[2-[(2S)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluoroethyl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(C)Oc1cc2c(cc1NC(=O)c1cnn3cccnc13)CN(C[C@@H](F)C1CCN(CC3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C2=O
• InChI: InChI=1S/C44H50FN9O6/c1-26(2)60-38-20-33-30(19-36(38)48-41(56)34-21-47-54-13-3-12-46-40(34)54)23-52(43(33)58)25-35(45)28-10-14-50(15-11-28)22-27-8-16-51(17-9-27)31-4-5-32-29(18-31)24-53(44(32)59)37-6-7-39(55)49-42(37)57/h3-5,12-13,18-21,26-28,35,37H,6-11,14-17,22-25H2,1-2H3,(H,48,56)(H,49,55,57)/t35-,37?/m1/s1
• InChIKey: GHIHCPRITCRHBP-BNWGQQNKSA-N
• XLogP: 4.45
• TPSA: 161.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.94
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
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 N-[2-[(2S)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluoroethyl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[2-[(2S)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluoroethyl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 166537256) is N-[2-[(2S)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluoroethyl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[2-[(2S)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluoroethyl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[2-[(2S)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluoroethyl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)Oc1cc2c(cc1NC(=O)c1cnn3cccnc13)CN(C[C@@H](F)C1CCN(CC3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C2=O.

What is the InChIKey of N-[2-[(2S)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluoroethyl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is GHIHCPRITCRHBP-BNWGQQNKSA-N. The full InChI is InChI=1S/C44H50FN9O6/c1-26(2)60-38-20-33-30(19-36(38)48-41(56)34-21-47-54-13-3-12-46-40(34)54)23-52(43(33)58)25-35(45)28-10-14-50(15-11-28)22-27-8-16-51(17-9-27)31-4-5-32-29(18-31)24-53(44(32)59)37-6-7-39(55)49-42(37)57/h3-5,12-13,18-21,26-28,35,37H,6-11,14-17,22-25H2,1-2H3,(H,48,56)(H,49,55,57)/t35-,37?/m1/s1.

What are the key properties of N-[2-[(2S)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluoroethyl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[2-[(2S)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluoroethyl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 819.94 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-2-fluoroethyl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 166537256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).