N-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoroazetidin-3-yl]methyl-methylamino]cyclohexyl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C42H44FN9O7 — CID 166536987

About N-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoroazetidin-3-yl]methyl-methylamino]cyclohexyl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoroazetidin-3-yl]methyl-methylamino]cyclohexyl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 166536987) has the molecular formula C42H44FN9O7 and a molecular weight of 805.87 g/mol. Its IUPAC name is N-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoroazetidin-3-yl]methyl-methylamino]cyclohexyl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoroazetidin-3-yl]methyl-methylamino]cyclohexyl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 166536987
• Molecular Formula: C42H44FN9O7
• Molecular Weight: 805.87 g/mol
• Exact Mass: 805.33
• IUPAC Name: N-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoroazetidin-3-yl]methyl-methylamino]cyclohexyl]-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(C1CCC(N(C)CC3(F)CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC1)C2=O
• InChI: InChI=1S/C42H44FN9O7/c1-23(2)59-34-17-29-24(15-32(34)46-37(54)31-18-45-51-14-4-13-44-36(31)51)19-50(39(29)56)26-7-5-25(6-8-26)48(3)20-42(43)21-49(22-42)27-9-10-28-30(16-27)41(58)52(40(28)57)33-11-12-35(53)47-38(33)55/h4,9-10,13-18,23,25-26,33H,5-8,11-12,19-22H2,1-3H3,(H,46,54)(H,47,53,55)
• InChIKey: SNXRJAJOPAXFSF-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 178.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.87
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoroazetidin-3-yl]methyl-methylamino]cyclohexyl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoroazetidin-3-yl]methyl-methylamino]cyclohexyl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 166536987) is N-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoroazetidin-3-yl]methyl-methylamino]cyclohexyl]-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-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoroazetidin-3-yl]methyl-methylamino]cyclohexyl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoroazetidin-3-yl]methyl-methylamino]cyclohexyl]-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(C1CCC(N(C)CC3(F)CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC1)C2=O.

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

The InChIKey is SNXRJAJOPAXFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44FN9O7/c1-23(2)59-34-17-29-24(15-32(34)46-37(54)31-18-45-51-14-4-13-44-36(31)51)19-50(39(29)56)26-7-5-25(6-8-26)48(3)20-42(43)21-49(22-42)27-9-10-28-30(16-27)41(58)52(40(28)57)33-11-12-35(53)47-38(33)55/h4,9-10,13-18,23,25-26,33H,5-8,11-12,19-22H2,1-3H3,(H,46,54)(H,47,53,55).

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

N-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoroazetidin-3-yl]methyl-methylamino]cyclohexyl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 805.87 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoroazetidin-3-yl]methyl-methylamino]cyclohexyl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 166536987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).