(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-5-fluoroindazole-3-carboxylate;methyl 5-fluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate

C44H37BrF2N6O8 — CID 162208836

About (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-5-fluoroindazole-3-carboxylate;methyl 5-fluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate

(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-5-fluoroindazole-3-carboxylate;methyl 5-fluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate (PubChem CID 162208836) has the molecular formula C44H37BrF2N6O8 and a molecular weight of 895.71 g/mol. Its IUPAC name is (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-5-fluoroindazole-3-carboxylate;methyl 5-fluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate.

Molecular Properties

• Compound Name: (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-5-fluoroindazole-3-carboxylate;methyl 5-fluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate
• PubChem CID: 162208836
• Molecular Formula: C44H37BrF2N6O8
• Molecular Weight: 895.71 g/mol
• Exact Mass: 894.18
• IUPAC Name: (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-5-fluoroindazole-3-carboxylate;methyl 5-fluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate
• SMILES: C#C[C@]1(O)CCN(C)C1=O.COC(=O)c1nn(-c2cccc(Br)c2)c2ccc(F)cc12.COC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2ccc(F)cc12
• InChI: InChI=1S/C22H18FN3O4.C15H10BrFN2O2.C7H9NO2/c1-25-11-10-22(29,21(25)28)9-8-14-4-3-5-16(12-14)26-18-7-6-15(23)13-17(18)19(24-26)20(27)30-2;1-21-15(20)14-12-8-10(17)5-6-13(12)19(18-14)11-4-2-3-9(16)7-11;1-3-7(10)4-5-8(2)6(7)9/h3-7,12-13,29H,10-11H2,1-2H3;2-8H,1H3;1,10H,4-5H2,2H3/t22-;;7-/m0.0/s1
• InChIKey: ZSOHTEVTFDETFU-CVMJYUMTSA-N
• XLogP: 4.82
• TPSA: 169.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.71
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
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 (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-5-fluoroindazole-3-carboxylate;methyl 5-fluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate?

The IUPAC name of (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-5-fluoroindazole-3-carboxylate;methyl 5-fluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate (CID 162208836) is (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-5-fluoroindazole-3-carboxylate;methyl 5-fluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate.

What is the SMILES notation for (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-5-fluoroindazole-3-carboxylate;methyl 5-fluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate?

The canonical SMILES for (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-5-fluoroindazole-3-carboxylate;methyl 5-fluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate is C#C[C@]1(O)CCN(C)C1=O.COC(=O)c1nn(-c2cccc(Br)c2)c2ccc(F)cc12.COC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2ccc(F)cc12.

What is the InChIKey of (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-5-fluoroindazole-3-carboxylate;methyl 5-fluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate?

The InChIKey is ZSOHTEVTFDETFU-CVMJYUMTSA-N. The full InChI is InChI=1S/C22H18FN3O4.C15H10BrFN2O2.C7H9NO2/c1-25-11-10-22(29,21(25)28)9-8-14-4-3-5-16(12-14)26-18-7-6-15(23)13-17(18)19(24-26)20(27)30-2;1-21-15(20)14-12-8-10(17)5-6-13(12)19(18-14)11-4-2-3-9(16)7-11;1-3-7(10)4-5-8(2)6(7)9/h3-7,12-13,29H,10-11H2,1-2H3;2-8H,1H3;1,10H,4-5H2,2H3/t22-;;7-/m0.0/s1.

What are the key properties of (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-5-fluoroindazole-3-carboxylate;methyl 5-fluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate?

(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-5-fluoroindazole-3-carboxylate;methyl 5-fluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate has a molecular weight of 895.71 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-5-fluoroindazole-3-carboxylate;methyl 5-fluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate is sourced from PubChem (CID 162208836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).