6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]butanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide

C43H42Cl2FN9O8 — CID 175197823

About 6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]butanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide

6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]butanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide (PubChem CID 175197823) has the molecular formula C43H42Cl2FN9O8 and a molecular weight of 902.77 g/mol. Its IUPAC name is 6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]butanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]butanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide
• PubChem CID: 175197823
• Molecular Formula: C43H42Cl2FN9O8
• Molecular Weight: 902.77 g/mol
• Exact Mass: 901.25
• IUPAC Name: 6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]butanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide
• SMILES: C[C@@H]1CN(C(=O)c2ccc(NC(=O)c3cc(OCCc4c(Cl)ccc(F)c4Cl)c(N)nn3)cc2)C[C@H](C)N1C(=O)CCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C43H42Cl2FN9O8/c1-22-20-53(21-23(2)54(22)35(57)7-4-17-48-30-6-3-5-27-36(30)43(62)55(42(27)61)32-14-15-34(56)50-40(32)59)41(60)24-8-10-25(11-9-24)49-39(58)31-19-33(38(47)52-51-31)63-18-16-26-28(44)12-13-29(46)37(26)45/h3,5-6,8-13,19,22-23,32,48H,4,7,14-18,20-21H2,1-2H3,(H2,47,52)(H,49,58)(H,50,56,59)/t22-,23+,32-/m1/s1
• InChIKey: CAQKGPIKGDXYED-MEYXWREJSA-N
• XLogP: 4.73
• TPSA: 226.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.77
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]butanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide?

The IUPAC name of 6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]butanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide (CID 175197823) is 6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]butanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide.

What is the SMILES notation for 6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]butanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide?

The canonical SMILES for 6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]butanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide is C[C@@H]1CN(C(=O)c2ccc(NC(=O)c3cc(OCCc4c(Cl)ccc(F)c4Cl)c(N)nn3)cc2)C[C@H](C)N1C(=O)CCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]butanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide?

The InChIKey is CAQKGPIKGDXYED-MEYXWREJSA-N. The full InChI is InChI=1S/C43H42Cl2FN9O8/c1-22-20-53(21-23(2)54(22)35(57)7-4-17-48-30-6-3-5-27-36(30)43(62)55(42(27)61)32-14-15-34(56)50-40(32)59)41(60)24-8-10-25(11-9-24)49-39(58)31-19-33(38(47)52-51-31)63-18-16-26-28(44)12-13-29(46)37(26)45/h3,5-6,8-13,19,22-23,32,48H,4,7,14-18,20-21H2,1-2H3,(H2,47,52)(H,49,58)(H,50,56,59)/t22-,23+,32-/m1/s1.

What are the key properties of 6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]butanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide?

6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]butanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide has a molecular weight of 902.77 g/mol, XLogP of 4.73, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]butanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 175197823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).