2-[6-[[5-chloro-2-[4-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-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

C47H55ClF3N11O6 — CID 171530157

About 2-[6-[[5-chloro-2-[4-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-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]piperazin-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 171530157) has the molecular formula C47H55ClF3N11O6 and a molecular weight of 962.47 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]piperazin-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]piperazin-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: 171530157
• Molecular Formula: C47H55ClF3N11O6
• Molecular Weight: 962.47 g/mol
• Exact Mass: 961.40
• IUPAC Name: 2-[6-[[5-chloro-2-[4-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-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(N6CCN(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/C47H55ClF3N11O6/c1-27(2)62-34-6-4-30(20-29(34)21-37(45(62)67)68-25-40(64)52-3)54-42-33(48)22-53-46(56-42)60-14-10-28(11-15-60)23-57-13-12-38(47(50,51)26-57)59-18-16-58(17-19-59)35-7-5-31-32(41(35)49)24-61(44(31)66)36-8-9-39(63)55-43(36)65/h4-7,20-22,27-28,36,38H,8-19,23-26H2,1-3H3,(H,52,64)(H,53,54,56)(H,55,63,65)
• InChIKey: OTONRQBZZSDVIQ-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 177.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.47
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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]piperazin-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]piperazin-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 171530157) is 2-[6-[[5-chloro-2-[4-[[4-[4-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-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]piperazin-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]piperazin-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(N6CCN(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]piperazin-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 OTONRQBZZSDVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55ClF3N11O6/c1-27(2)62-34-6-4-30(20-29(34)21-37(45(62)67)68-25-40(64)52-3)54-42-33(48)22-53-46(56-42)60-14-10-28(11-15-60)23-57-13-12-38(47(50,51)26-57)59-18-16-58(17-19-59)35-7-5-31-32(41(35)49)24-61(44(31)66)36-8-9-39(63)55-43(36)65/h4-7,20-22,27-28,36,38H,8-19,23-26H2,1-3H3,(H,52,64)(H,53,54,56)(H,55,63,65).

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]piperazin-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]piperazin-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 962.47 g/mol, XLogP of 4.54, 12 rotatable bonds, 3 hydrogen bond donors, and 14 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]piperazin-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 171530157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).