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

C45H45Cl2FN8O8 — CID 159364503

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

6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide (PubChem CID 159364503) has the molecular formula C45H45Cl2FN8O8 and a molecular weight of 915.81 g/mol. Its IUPAC name is 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide
• PubChem CID: 159364503
• Molecular Formula: C45H45Cl2FN8O8
• Molecular Weight: 915.81 g/mol
• Exact Mass: 914.27
• IUPAC Name: 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide
• SMILES: C[C@@H]1CN(C(=O)c2ccc(NC(=O)c3cc(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c(N)nn3)cc2)C[C@H](C)N1C(=O)CCCCCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C45H45Cl2FN8O8/c1-23-21-54(43(61)27-12-14-28(15-13-27)50-41(59)32-20-34(40(49)53-52-32)64-25(3)37-30(46)16-17-31(48)39(37)47)22-24(2)55(23)36(58)11-6-4-5-8-26-9-7-10-29-38(26)45(63)56(44(29)62)33-18-19-35(57)51-42(33)60/h7,9-10,12-17,20,23-25,33H,4-6,8,11,18-19,21-22H2,1-3H3,(H2,49,53)(H,50,59)(H,51,57,60)/t23-,24+,25-,33?/m1/s1
• InChIKey: LIYNFFBYNFWFPM-PHTCXXNWSA-N
• XLogP: 6.16
• TPSA: 214.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.81
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide (CID 159364503) is 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide.

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

The canonical SMILES for 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide is C[C@@H]1CN(C(=O)c2ccc(NC(=O)c3cc(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c(N)nn3)cc2)C[C@H](C)N1C(=O)CCCCCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

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

The InChIKey is LIYNFFBYNFWFPM-PHTCXXNWSA-N. The full InChI is InChI=1S/C45H45Cl2FN8O8/c1-23-21-54(43(61)27-12-14-28(15-13-27)50-41(59)32-20-34(40(49)53-52-32)64-25(3)37-30(46)16-17-31(48)39(37)47)22-24(2)55(23)36(58)11-6-4-5-8-26-9-7-10-29-38(26)45(63)56(44(29)62)33-18-19-35(57)51-42(33)60/h7,9-10,12-17,20,23-25,33H,4-6,8,11,18-19,21-22H2,1-3H3,(H2,49,53)(H,50,59)(H,51,57,60)/t23-,24+,25-,33?/m1/s1.

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

6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide has a molecular weight of 915.81 g/mol, XLogP of 6.16, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 159364503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).