6-[(4R)-4-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctoxy]-3,3-difluoropyrrolidin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide

C47H55F2N11O6S — CID 172513962

About 6-[(4R)-4-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctoxy]-3,3-difluoropyrrolidin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide

6-[(4R)-4-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctoxy]-3,3-difluoropyrrolidin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide (PubChem CID 172513962) has the molecular formula C47H55F2N11O6S and a molecular weight of 940.09 g/mol. Its IUPAC name is 6-[(4R)-4-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctoxy]-3,3-difluoropyrrolidin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(4R)-4-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctoxy]-3,3-difluoropyrrolidin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide
• PubChem CID: 172513962
• Molecular Formula: C47H55F2N11O6S
• Molecular Weight: 940.09 g/mol
• Exact Mass: 939.40
• IUPAC Name: 6-[(4R)-4-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctoxy]-3,3-difluoropyrrolidin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide
• SMILES: CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)CCCCCCCO[C@@H]4CN(c5ccc(C(=O)NCc6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)nn5)CC4(F)F)c3)cn2)CC1
• InChI: InChI=1S/C47H55F2N11O6S/c1-46(50)17-19-58(20-18-46)39-25-52-42(26-51-39)67-33-9-7-8-32(23-33)54-40(61)10-5-3-2-4-6-21-66-37-28-59(29-47(37,48)49)38-15-13-35(56-57-38)43(63)53-24-30-11-12-34-31(22-30)27-60(45(34)65)36-14-16-41(62)55-44(36)64/h7-9,11-13,15,22-23,25-26,36-37H,2-6,10,14,16-21,24,27-29,50H2,1H3,(H,53,63)(H,54,61)(H,55,62,64)/t36?,37-/m1/s1
• InChIKey: MWTDTCMZDCWGIV-SLKOVYPGSA-N
• XLogP: 5.25
• TPSA: 217.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.09
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(4R)-4-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctoxy]-3,3-difluoropyrrolidin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide?

The IUPAC name of 6-[(4R)-4-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctoxy]-3,3-difluoropyrrolidin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide (CID 172513962) is 6-[(4R)-4-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctoxy]-3,3-difluoropyrrolidin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[(4R)-4-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctoxy]-3,3-difluoropyrrolidin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide?

The canonical SMILES for 6-[(4R)-4-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctoxy]-3,3-difluoropyrrolidin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide is CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)CCCCCCCO[C@@H]4CN(c5ccc(C(=O)NCc6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)nn5)CC4(F)F)c3)cn2)CC1.

What is the InChIKey of 6-[(4R)-4-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctoxy]-3,3-difluoropyrrolidin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide?

The InChIKey is MWTDTCMZDCWGIV-SLKOVYPGSA-N. The full InChI is InChI=1S/C47H55F2N11O6S/c1-46(50)17-19-58(20-18-46)39-25-52-42(26-51-39)67-33-9-7-8-32(23-33)54-40(61)10-5-3-2-4-6-21-66-37-28-59(29-47(37,48)49)38-15-13-35(56-57-38)43(63)53-24-30-11-12-34-31(22-30)27-60(45(34)65)36-14-16-41(62)55-44(36)64/h7-9,11-13,15,22-23,25-26,36-37H,2-6,10,14,16-21,24,27-29,50H2,1H3,(H,53,63)(H,54,61)(H,55,62,64)/t36?,37-/m1/s1.

What are the key properties of 6-[(4R)-4-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctoxy]-3,3-difluoropyrrolidin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide?

6-[(4R)-4-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctoxy]-3,3-difluoropyrrolidin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide has a molecular weight of 940.09 g/mol, XLogP of 5.25, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4R)-4-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctoxy]-3,3-difluoropyrrolidin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridazine-3-carboxamide is sourced from PubChem (CID 172513962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).