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

C45H45Cl2FN8O8S — CID 153351751

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

6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide (PubChem CID 153351751) has the molecular formula C45H45Cl2FN8O8S and a molecular weight of 947.87 g/mol. Its IUPAC name is 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexanoyl]-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-[(3R,5S)-4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide
• PubChem CID: 153351751
• Molecular Formula: C45H45Cl2FN8O8S
• Molecular Weight: 947.87 g/mol
• Exact Mass: 946.24
• IUPAC Name: 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexanoyl]-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)CCCCCSc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C45H45Cl2FN8O8S/c1-23-21-54(43(61)26-11-13-27(14-12-26)50-41(59)31-20-33(40(49)53-52-31)64-25(3)37-29(46)15-16-30(48)39(37)47)22-24(2)55(23)36(58)10-5-4-6-19-65-34-9-7-8-28-38(34)45(63)56(44(28)62)32-17-18-35(57)51-42(32)60/h7-9,11-16,20,23-25,32H,4-6,10,17-19,21-22H2,1-3H3,(H2,49,53)(H,50,59)(H,51,57,60)/t23-,24+,25-,32?/m1/s1
• InChIKey: YAYYHCUXHMMLBH-BPXBBZLFSA-N
• XLogP: 6.71
• TPSA: 214.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.87
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
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-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexanoyl]-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-[(3R,5S)-4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide (CID 153351751) is 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexanoyl]-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-[(3R,5S)-4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexanoyl]-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-[(3R,5S)-4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexanoyl]-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)CCCCCSc1cccc2c1C(=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-[(3R,5S)-4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide?

The InChIKey is YAYYHCUXHMMLBH-BPXBBZLFSA-N. The full InChI is InChI=1S/C45H45Cl2FN8O8S/c1-23-21-54(43(61)26-11-13-27(14-12-26)50-41(59)31-20-33(40(49)53-52-31)64-25(3)37-29(46)15-16-30(48)39(37)47)22-24(2)55(23)36(58)10-5-4-6-19-65-34-9-7-8-28-38(34)45(63)56(44(28)62)32-17-18-35(57)51-42(32)60/h7-9,11-16,20,23-25,32H,4-6,10,17-19,21-22H2,1-3H3,(H2,49,53)(H,50,59)(H,51,57,60)/t23-,24+,25-,32?/m1/s1.

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

6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide has a molecular weight of 947.87 g/mol, XLogP of 6.71, 14 rotatable bonds, 3 hydrogen bond donors, and 12 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-[(3R,5S)-4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylhexanoyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 153351751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).