N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-2-[[1-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]pyrimidine-5-carboxamide

C₅₇H₆₆Cl₂N₁₂O₁₁S — CID 171638039

About N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-2-[[1-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]pyrimidine-5-carboxamide

N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-2-[[1-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]pyrimidine-5-carboxamide (PubChem CID 171638039) has the molecular formula C₅₇H₆₆Cl₂N₁₂O₁₁S and a molecular weight of 1198.20 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-2-[[1-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-2-[[1-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]pyrimidine-5-carboxamide
• PubChem CID: 171638039
• Molecular Formula: C₅₇H₆₆Cl₂N₁₂O₁₁S
• Molecular Weight: 1198.20 g/mol
• Exact Mass: 1196.41
• IUPAC Name: N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-2-[[1-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]pyrimidine-5-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCCOCCOCCn2cc(COc3ncc(C(=O)NC4=NN(c5ccc(Cl)c(Cl)c5)CC4C)cn3)nn2)c1
• InChI: InChI=1S/C57H66Cl2N12O11S/c1-35(2)50(70-30-40-7-5-6-8-45(40)55(70)75)56(76)69-32-44(72)25-48(69)54(74)60-26-39-10-9-38(51-37(4)63-34-83-51)23-49(39)81-22-21-80-20-19-79-18-17-78-16-15-77-14-13-68-31-42(65-67-68)33-82-57-61-27-41(28-62-57)53(73)64-52-36(3)29-71(66-52)43-11-12-46(58)47(59)24-43/h5-12,23-24,27-28,31,34-36,44,48,50,72H,13-22,25-26,29-30,32-33H2,1-4H3,(H,60,74)(H,64,66,73)/t36?,44-,48+,50+/m1/s1
• InChIKey: GMAKJUOFMNTUIG-AAGBXDKOSA-N
• XLogP: 5.99
• TPSA: 259.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1198.20
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-2-[[1-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]pyrimidine-5-carboxamide?

The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-2-[[1-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]pyrimidine-5-carboxamide (CID 171638039) is N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-2-[[1-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-2-[[1-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]pyrimidine-5-carboxamide?

The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-2-[[1-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]pyrimidine-5-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCCOCCOCCn2cc(COc3ncc(C(=O)NC4=NN(c5ccc(Cl)c(Cl)c5)CC4C)cn3)nn2)c1.

What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-2-[[1-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]pyrimidine-5-carboxamide?

The InChIKey is GMAKJUOFMNTUIG-AAGBXDKOSA-N. The full InChI is InChI=1S/C57H66Cl2N12O11S/c1-35(2)50(70-30-40-7-5-6-8-45(40)55(70)75)56(76)69-32-44(72)25-48(69)54(74)60-26-39-10-9-38(51-37(4)63-34-83-51)23-49(39)81-22-21-80-20-19-79-18-17-78-16-15-77-14-13-68-31-42(65-67-68)33-82-57-61-27-41(28-62-57)53(73)64-52-36(3)29-71(66-52)43-11-12-46(58)47(59)24-43/h5-12,23-24,27-28,31,34-36,44,48,50,72H,13-22,25-26,29-30,32-33H2,1-4H3,(H,60,74)(H,64,66,73)/t36?,44-,48+,50+/m1/s1.

What are the key properties of N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-2-[[1-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]pyrimidine-5-carboxamide?

N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-2-[[1-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]pyrimidine-5-carboxamide has a molecular weight of 1198.20 g/mol, XLogP of 5.99, 28 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-2-[[1-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]pyrimidine-5-carboxamide is sourced from PubChem (CID 171638039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171638039 — identifiers, structure, computed properties (public domain)

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