azane;4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxamide;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate

C44H46F4N8O7 — CID 158294527

About azane;4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxamide;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate

azane;4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxamide;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate (PubChem CID 158294527) has the molecular formula C44H46F4N8O7 and a molecular weight of 874.89 g/mol. Its IUPAC name is azane;4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxamide;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate.

Molecular Properties

• Compound Name: azane;4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxamide;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate
• PubChem CID: 158294527
• Molecular Formula: C44H46F4N8O7
• Molecular Weight: 874.89 g/mol
• Exact Mass: 874.34
• IUPAC Name: azane;4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxamide;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate
• SMILES: CCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2c1C(F)(F)CCC2.CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4c3CCCC4(F)F)c2)C1=O.N
• InChI: InChI=1S/C23H23F2N3O4.C21H20F2N4O3.H3N/c1-3-32-20(29)19-18-17(8-5-10-23(18,24)25)28(26-19)16-7-4-6-15(14-16)9-11-22(31)12-13-27(2)21(22)30;1-26-11-10-20(30,19(26)29)9-7-13-4-2-5-14(12-13)27-15-6-3-8-21(22,23)16(15)17(25-27)18(24)28;/h4,6-7,14,31H,3,5,8,10,12-13H2,1-2H3;2,4-5,12,30H,3,6,8,10-11H2,1H3,(H2,24,28);1H3/t22-;20-;/m00./s1
• InChIKey: TWIJBQAHZJBJTO-NWUFSMPCSA-N
• XLogP: 3.93
• TPSA: 221.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.89
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azane;4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxamide;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate?

The IUPAC name of azane;4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxamide;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate (CID 158294527) is azane;4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxamide;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate.

What is the SMILES notation for azane;4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxamide;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate?

The canonical SMILES for azane;4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxamide;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate is CCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2c1C(F)(F)CCC2.CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4c3CCCC4(F)F)c2)C1=O.N.

What is the InChIKey of azane;4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxamide;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate?

The InChIKey is TWIJBQAHZJBJTO-NWUFSMPCSA-N. The full InChI is InChI=1S/C23H23F2N3O4.C21H20F2N4O3.H3N/c1-3-32-20(29)19-18-17(8-5-10-23(18,24)25)28(26-19)16-7-4-6-15(14-16)9-11-22(31)12-13-27(2)21(22)30;1-26-11-10-20(30,19(26)29)9-7-13-4-2-5-14(12-13)27-15-6-3-8-21(22,23)16(15)17(25-27)18(24)28;/h4,6-7,14,31H,3,5,8,10,12-13H2,1-2H3;2,4-5,12,30H,3,6,8,10-11H2,1H3,(H2,24,28);1H3/t22-;20-;/m00./s1.

What are the key properties of azane;4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxamide;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate?

azane;4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxamide;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate has a molecular weight of 874.89 g/mol, XLogP of 3.93, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for azane;4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxamide;ethyl 4,4-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-indazole-3-carboxylate is sourced from PubChem (CID 158294527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).