N-[4-[1-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C₄₉H₆₁N₁₁O₉S — CID 171638297

About N-[4-[1-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-[1-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 171638297) has the molecular formula C₄₉H₆₁N₁₁O₉S and a molecular weight of 980.16 g/mol. Its IUPAC name is N-[4-[1-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 171638297
• Molecular Formula: C₄₉H₆₁N₁₁O₉S
• Molecular Weight: 980.16 g/mol
• Exact Mass: 979.44
• IUPAC Name: N-[4-[1-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(CCOCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)nn4)cc3)c2n1
• InChI: InChI=1S/C49H61N11O9S/c1-31-23-32(2)60-45(53-31)39(26-52-60)46(63)54-37-13-11-35(12-14-37)40-28-58(57-56-40)15-16-66-17-18-67-19-20-68-21-22-69-29-42(62)55-44(49(4,5)6)48(65)59-27-38(61)24-41(59)47(64)50-25-34-7-9-36(10-8-34)43-33(3)51-30-70-43/h7-14,23,26,28,30,38,41,44,61H,15-22,24-25,27,29H2,1-6H3,(H,50,64)(H,54,63)(H,55,62)/t38-,41+,44-/m1/s1
• InChIKey: BYSKCDGOZWPDLS-UMWCMSNQSA-N
• XLogP: 4.16
• TPSA: 238.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.16
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[4-[1-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 171638297) is N-[4-[1-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[4-[1-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[4-[1-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(CCOCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)nn4)cc3)c2n1.

What is the InChIKey of N-[4-[1-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is BYSKCDGOZWPDLS-UMWCMSNQSA-N. The full InChI is InChI=1S/C49H61N11O9S/c1-31-23-32(2)60-45(53-31)39(26-52-60)46(63)54-37-13-11-35(12-14-37)40-28-58(57-56-40)15-16-66-17-18-67-19-20-68-21-22-69-29-42(62)55-44(49(4,5)6)48(65)59-27-38(61)24-41(59)47(64)50-25-34-7-9-36(10-8-34)43-33(3)51-30-70-43/h7-14,23,26,28,30,38,41,44,61H,15-22,24-25,27,29H2,1-6H3,(H,50,64)(H,54,63)(H,55,62)/t38-,41+,44-/m1/s1.

What are the key properties of N-[4-[1-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[4-[1-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 980.16 g/mol, XLogP of 4.16, 23 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 171638297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171638297 — identifiers, structure, computed properties (public domain)

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