2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide

C45H50ClF3N10O6 — CID 167217554

About 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 167217554) has the molecular formula C45H50ClF3N10O6 and a molecular weight of 919.41 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 167217554
• Molecular Formula: C45H50ClF3N10O6
• Molecular Weight: 919.41 g/mol
• Exact Mass: 918.36
• IUPAC Name: 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCC(CN5CCC6(CN(c7ccc8c(c7F)CN(C7CCC(=O)NC7=O)C8=O)C6)C(F)(F)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
• InChI: InChI=1S/C45H50ClF3N10O6/c1-25(2)59-32-6-4-28(16-27(32)17-35(42(59)64)65-21-37(61)50-3)52-39-31(46)18-51-43(54-39)56-13-10-26(11-14-56)19-55-15-12-44(45(48,49)24-55)22-57(23-44)33-7-5-29-30(38(33)47)20-58(41(29)63)34-8-9-36(60)53-40(34)62/h4-7,16-18,25-26,34H,8-15,19-24H2,1-3H3,(H,50,61)(H,51,52,54)(H,53,60,62)
• InChIKey: QGPJDFAOHZNSDD-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 174.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.41
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

The IUPAC name of 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (CID 167217554) is 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide.

What is the SMILES notation for 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

The canonical SMILES for 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCC(CN5CCC6(CN(c7ccc8c(c7F)CN(C7CCC(=O)NC7=O)C8=O)C6)C(F)(F)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O.

What is the InChIKey of 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

The InChIKey is QGPJDFAOHZNSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50ClF3N10O6/c1-25(2)59-32-6-4-28(16-27(32)17-35(42(59)64)65-21-37(61)50-3)52-39-31(46)18-51-43(54-39)56-13-10-26(11-14-56)19-55-15-12-44(45(48,49)24-55)22-57(23-44)33-7-5-29-30(38(33)47)20-58(41(29)63)34-8-9-36(60)53-40(34)62/h4-7,16-18,25-26,34H,8-15,19-24H2,1-3H3,(H,50,61)(H,51,52,54)(H,53,60,62).

What are the key properties of 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide?

2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 919.41 g/mol, XLogP of 4.86, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[5-chloro-2-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 167217554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).