Azane;5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxamide;methyl 5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate
C53H52N12O9 — CID 159636183
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACazane;5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxamide;methyl 5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate
SMILESCN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4cc(-c5cnn(CCO)c5)ccc43)c2)C1=O.COC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2ccc(-c3cnn(CCO)c3)cc12.N
InChIInChI=1S/C27H25N5O5.C26H24N6O4.H3N/c1-30-11-10-27(36,26(30)35)9-8-18-4-3-5-21(14-18)32-23-7-6-19(20-16-28-31(17-20)12-13-33)15-22(23)24(29-32)25(34)37-2;1-30-10-9-26(36,25(30)35)8-7-17-3-2-4-20(13-17)32-22-6-5-18(14-21(22)23(29-32)24(27)34)19-15-28-31(16-19)11-12-33;/h3-7,14-17,33,36H,10-13H2,1-2H3;2-6,13-16,33,36H,9-12H2,1H3,(H2,27,34);1H3/t27-;26-;/m00./s1
InChIKeyBHHZADMDLKVMTF-XAEXQMRRSA-N
MW1001.07 g/mol
LogP2.70
Rot. Bonds10
About Azane;5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxamide;methyl 5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate
Azane;5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxamide;methyl 5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate (PubChem CID 159636183) has the molecular formula C53H52N12O9 and a molecular weight of 1001.07 g/mol. Its IUPAC name is azane;5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxamide;methyl 5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate.
Molecular Properties
| Compound Name | Azane;5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxamide;methyl 5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate |
|---|---|
| PubChem CID | 159636183 |
| Molecular Formula | C53H52N12O9 |
| Molecular Weight | 1001.07 g/mol |
| Exact Mass | 1000.40 |
| IUPAC Name | azane;5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxamide;methyl 5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate |
| SMILES | CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4cc(-c5cnn(CCO)c5)ccc43)c2)C1=O.COC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2ccc(-c3cnn(CCO)c3)cc12.N |
| InChI | InChI=1S/C27H25N5O5.C26H24N6O4.H3N/c1-30-11-10-27(36,26(30)35)9-8-18-4-3-5-21(14-18)32-23-7-6-19(20-16-28-31(17-20)12-13-33)15-22(23)24(29-32)25(34)37-2;1-30-10-9-26(36,25(30)35)8-7-17-3-2-4-20(13-17)32-22-6-5-18(14-21(22)23(29-32)24(27)34)19-15-28-31(16-19)11-12-33;/h3-7,14-17,33,36H,10-13H2,1-2H3;2-6,13-16,33,36H,9-12H2,1H3,(H2,27,34);1H3/t27-;26-;/m00./s1 |
| InChIKey | BHHZADMDLKVMTF-XAEXQMRRSA-N |
| XLogP | 2.70 |
| TPSA | 297.21 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 74 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1001.07 |
| LogP ≤ 5 | 2.70 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Azane;5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxamide;methyl 5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate?
The IUPAC name of Azane;5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxamide;methyl 5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate (CID 159636183) is azane;5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxamide;methyl 5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate.
What is the SMILES notation for Azane;5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxamide;methyl 5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate?
The canonical SMILES for Azane;5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxamide;methyl 5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate is CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4cc(-c5cnn(CCO)c5)ccc43)c2)C1=O.COC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2ccc(-c3cnn(CCO)c3)cc12.N.
What is the InChIKey of Azane;5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxamide;methyl 5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate?
The InChIKey is BHHZADMDLKVMTF-XAEXQMRRSA-N. The full InChI is InChI=1S/C27H25N5O5.C26H24N6O4.H3N/c1-30-11-10-27(36,26(30)35)9-8-18-4-3-5-21(14-18)32-23-7-6-19(20-16-28-31(17-20)12-13-33)15-22(23)24(29-32)25(34)37-2;1-30-10-9-26(36,25(30)35)8-7-17-3-2-4-20(13-17)32-22-6-5-18(14-21(22)23(29-32)24(27)34)19-15-28-31(16-19)11-12-33;/h3-7,14-17,33,36H,10-13H2,1-2H3;2-6,13-16,33,36H,9-12H2,1H3,(H2,27,34);1H3/t27-;26-;/m00./s1.
What are the key properties of Azane;5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxamide;methyl 5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate?
Azane;5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxamide;methyl 5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate has a molecular weight of 1001.07 g/mol, XLogP of 2.70, 10 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for Azane;5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxamide;methyl 5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate is sourced from PubChem (CID 159636183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159636183 — identifiers, structure, computed properties (public domain)
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