2-[[6-[[5-chloro-2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide

C42H50ClFN12O5 — CID 176935836

About 2-[[6-[[5-chloro-2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide

2-[[6-[[5-chloro-2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide (PubChem CID 176935836) has the molecular formula C42H50ClFN12O5 and a molecular weight of 857.39 g/mol. Its IUPAC name is 2-[[6-[[5-chloro-2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[[6-[[5-chloro-2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide
• PubChem CID: 176935836
• Molecular Formula: C42H50ClFN12O5
• Molecular Weight: 857.39 g/mol
• Exact Mass: 856.37
• IUPAC Name: 2-[[6-[[5-chloro-2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCC(CN5CCN(c6cc7c(cc6F)c(C6CCC(=O)NC6=O)nn7C)CC5)C(C)C4)ncc3Cl)cnc2n(C(C)C)c1=O
• InChI: InChI=1S/C42H50ClFN12O5/c1-23(2)56-39-26(15-34(41(56)60)61-22-36(58)45-4)14-27(18-46-39)48-38-30(43)19-47-42(50-38)55-9-8-25(24(3)20-55)21-53-10-12-54(13-11-53)33-17-32-29(16-31(33)44)37(51-52(32)5)28-6-7-35(57)49-40(28)59/h14-19,23-25,28H,6-13,20-22H2,1-5H3,(H,45,58)(H,47,48,50)(H,49,57,59)
• InChIKey: PIQXJVJFMLLGPA-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 184.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.39
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide?

The IUPAC name of 2-[[6-[[5-chloro-2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide (CID 176935836) is 2-[[6-[[5-chloro-2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide.

What is the SMILES notation for 2-[[6-[[5-chloro-2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide?

The canonical SMILES for 2-[[6-[[5-chloro-2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCC(CN5CCN(c6cc7c(cc6F)c(C6CCC(=O)NC6=O)nn7C)CC5)C(C)C4)ncc3Cl)cnc2n(C(C)C)c1=O.

What is the InChIKey of 2-[[6-[[5-chloro-2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide?

The InChIKey is PIQXJVJFMLLGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50ClFN12O5/c1-23(2)56-39-26(15-34(41(56)60)61-22-36(58)45-4)14-27(18-46-39)48-38-30(43)19-47-42(50-38)55-9-8-25(24(3)20-55)21-53-10-12-54(13-11-53)33-17-32-29(16-31(33)44)37(51-52(32)5)28-6-7-35(57)49-40(28)59/h14-19,23-25,28H,6-13,20-22H2,1-5H3,(H,45,58)(H,47,48,50)(H,49,57,59).

What are the key properties of 2-[[6-[[5-chloro-2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide?

2-[[6-[[5-chloro-2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide has a molecular weight of 857.39 g/mol, XLogP of 4.12, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[5-chloro-2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide is sourced from PubChem (CID 176935836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).