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

C48H56ClF3N10O6 — CID 171530179

About 2-[6-[[5-chloro-2-[4-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-3,3-difluoropiperidin-1-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-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 171530179) has the molecular formula C48H56ClF3N10O6 and a molecular weight of 961.49 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[4-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-3,3-difluoropiperidin-1-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-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 171530179
• Molecular Formula: C48H56ClF3N10O6
• Molecular Weight: 961.49 g/mol
• Exact Mass: 960.40
• IUPAC Name: 2-[6-[[5-chloro-2-[4-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-3,3-difluoropiperidin-1-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(CN5CCC(N6CCC(c7ccc8c(c7F)CN(C7CCC(=O)NC7=O)C8=O)CC6)C(F)(F)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
• InChI: InChI=1S/C48H56ClF3N10O6/c1-27(2)62-36-7-4-31(20-30(36)21-38(46(62)67)68-25-41(64)53-3)55-43-35(49)22-54-47(57-43)60-16-10-28(11-17-60)23-58-15-14-39(48(51,52)26-58)59-18-12-29(13-19-59)32-5-6-33-34(42(32)50)24-61(45(33)66)37-8-9-40(63)56-44(37)65/h4-7,20-22,27-29,37,39H,8-19,23-26H2,1-3H3,(H,53,64)(H,54,55,57)(H,56,63,65)
• InChIKey: TYWWWBRUKCMDJU-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 174.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.49
LogP ≤ 5	5.60
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-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-3,3-difluoropiperidin-1-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-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide (CID 171530179) is 2-[6-[[5-chloro-2-[4-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-3,3-difluoropiperidin-1-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-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-3,3-difluoropiperidin-1-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-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-3,3-difluoropiperidin-1-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(CN5CCC(N6CCC(c7ccc8c(c7F)CN(C7CCC(=O)NC7=O)C8=O)CC6)C(F)(F)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O.

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

The InChIKey is TYWWWBRUKCMDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56ClF3N10O6/c1-27(2)62-36-7-4-31(20-30(36)21-38(46(62)67)68-25-41(64)53-3)55-43-35(49)22-54-47(57-43)60-16-10-28(11-17-60)23-58-15-14-39(48(51,52)26-58)59-18-12-29(13-19-59)32-5-6-33-34(42(32)50)24-61(45(33)66)37-8-9-40(63)56-44(37)65/h4-7,20-22,27-29,37,39H,8-19,23-26H2,1-3H3,(H,53,64)(H,54,55,57)(H,56,63,65).

What are the key properties of 2-[6-[[5-chloro-2-[4-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-3,3-difluoropiperidin-1-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-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-3,3-difluoropiperidin-1-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 961.49 g/mol, XLogP of 5.60, 12 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-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]-3,3-difluoropiperidin-1-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 171530179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).