2-[[6-[[2-[(4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]-3-fluoropiperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide

C43H51F2N11O5 — CID 176935718

About 2-[[6-[[2-[(4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]-3-fluoropiperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide

2-[[6-[[2-[(4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]-3-fluoropiperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide (PubChem CID 176935718) has the molecular formula C43H51F2N11O5 and a molecular weight of 839.95 g/mol. Its IUPAC name is 2-[[6-[[2-[(4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]-3-fluoropiperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[[6-[[2-[(4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]-3-fluoropiperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide
• PubChem CID: 176935718
• Molecular Formula: C43H51F2N11O5
• Molecular Weight: 839.95 g/mol
• Exact Mass: 839.40
• IUPAC Name: 2-[[6-[[2-[(4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]-3-fluoropiperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CC[C@@H](CN5CCC(c6cc7c(cc6F)c(C6CCC(=O)NC6=O)nn7C)CC5)C(F)C4)ncc3C)cnc2n(C(C)C)c1=O
• InChI: InChI=1S/C43H51F2N11O5/c1-23(2)56-40-27(15-35(42(56)60)61-22-37(58)46-4)14-28(19-47-40)49-39-24(3)18-48-43(51-39)55-13-10-26(33(45)21-55)20-54-11-8-25(9-12-54)30-17-34-31(16-32(30)44)38(52-53(34)5)29-6-7-36(57)50-41(29)59/h14-19,23,25-26,29,33H,6-13,20-22H2,1-5H3,(H,46,58)(H,48,49,51)(H,50,57,59)/t26-,29?,33?/m0/s1
• InChIKey: CQRWIWLNHAAASO-IMBBRHDNSA-N
• XLogP: 4.53
• TPSA: 181.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.95
LogP ≤ 5	4.53
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-[[2-[(4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]-3-fluoropiperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide?

The IUPAC name of 2-[[6-[[2-[(4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]-3-fluoropiperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide (CID 176935718) is 2-[[6-[[2-[(4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]-3-fluoropiperidin-1-yl]-5-methylpyrimidin-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-[[2-[(4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]-3-fluoropiperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide?

The canonical SMILES for 2-[[6-[[2-[(4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]-3-fluoropiperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CC[C@@H](CN5CCC(c6cc7c(cc6F)c(C6CCC(=O)NC6=O)nn7C)CC5)C(F)C4)ncc3C)cnc2n(C(C)C)c1=O.

What is the InChIKey of 2-[[6-[[2-[(4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]-3-fluoropiperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide?

The InChIKey is CQRWIWLNHAAASO-IMBBRHDNSA-N. The full InChI is InChI=1S/C43H51F2N11O5/c1-23(2)56-40-27(15-35(42(56)60)61-22-37(58)46-4)14-28(19-47-40)49-39-24(3)18-48-43(51-39)55-13-10-26(33(45)21-55)20-54-11-8-25(9-12-54)30-17-34-31(16-32(30)44)38(52-53(34)5)29-6-7-36(57)50-41(29)59/h14-19,23,25-26,29,33H,6-13,20-22H2,1-5H3,(H,46,58)(H,48,49,51)(H,50,57,59)/t26-,29?,33?/m0/s1.

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

2-[[6-[[2-[(4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]-3-fluoropiperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide has a molecular weight of 839.95 g/mol, XLogP of 4.53, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[2-[(4S)-4-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]-3-fluoropiperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide is sourced from PubChem (CID 176935718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).