ethyl 1-(3-bromophenyl)-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate;ethyl 5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one

C50H51BrF4N6O8 — CID 161495666

About ethyl 1-(3-bromophenyl)-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate;ethyl 5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one

ethyl 1-(3-bromophenyl)-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate;ethyl 5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 161495666) has the molecular formula C50H51BrF4N6O8 and a molecular weight of 1019.89 g/mol. Its IUPAC name is ethyl 1-(3-bromophenyl)-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate;ethyl 5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: ethyl 1-(3-bromophenyl)-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate;ethyl 5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one
• PubChem CID: 161495666
• Molecular Formula: C50H51BrF4N6O8
• Molecular Weight: 1019.89 g/mol
• Exact Mass: 1018.29
• IUPAC Name: ethyl 1-(3-bromophenyl)-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate;ethyl 5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one
• SMILES: C#C[C@]1(O)CCN(C)C1=O.CCOC(=O)c1nn(-c2cccc(Br)c2)c2c1CC1C(F)(F)C1(C)C2.CCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2c1CC1C(F)(F)C1(C)C2
• InChI: InChI=1S/C25H25F2N3O4.C18H17BrF2N2O2.C7H9NO2/c1-4-34-21(31)20-17-13-19-23(2,25(19,26)27)14-18(17)30(28-20)16-7-5-6-15(12-16)8-9-24(33)10-11-29(3)22(24)32;1-3-25-16(24)15-12-8-14-17(2,18(14,20)21)9-13(12)23(22-15)11-6-4-5-10(19)7-11;1-3-7(10)4-5-8(2)6(7)9/h5-7,12,19,33H,4,10-11,13-14H2,1-3H3;4-7,14H,3,8-9H2,1-2H3;1,10H,4-5H2,2H3/t19?,23?,24-;;7-/m0.0/s1
• InChIKey: WGDYBSFZIOJKGF-BZBLTWLLSA-N
• XLogP: 5.76
• TPSA: 169.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.89
LogP ≤ 5	5.76
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 ethyl 1-(3-bromophenyl)-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate;ethyl 5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one?

The IUPAC name of ethyl 1-(3-bromophenyl)-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate;ethyl 5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one (CID 161495666) is ethyl 1-(3-bromophenyl)-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate;ethyl 5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one.

What is the SMILES notation for ethyl 1-(3-bromophenyl)-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate;ethyl 5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one?

The canonical SMILES for ethyl 1-(3-bromophenyl)-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate;ethyl 5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one is C#C[C@]1(O)CCN(C)C1=O.CCOC(=O)c1nn(-c2cccc(Br)c2)c2c1CC1C(F)(F)C1(C)C2.CCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2c1CC1C(F)(F)C1(C)C2.

What is the InChIKey of ethyl 1-(3-bromophenyl)-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate;ethyl 5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one?

The InChIKey is WGDYBSFZIOJKGF-BZBLTWLLSA-N. The full InChI is InChI=1S/C25H25F2N3O4.C18H17BrF2N2O2.C7H9NO2/c1-4-34-21(31)20-17-13-19-23(2,25(19,26)27)14-18(17)30(28-20)16-7-5-6-15(12-16)8-9-24(33)10-11-29(3)22(24)32;1-3-25-16(24)15-12-8-14-17(2,18(14,20)21)9-13(12)23(22-15)11-6-4-5-10(19)7-11;1-3-7(10)4-5-8(2)6(7)9/h5-7,12,19,33H,4,10-11,13-14H2,1-3H3;4-7,14H,3,8-9H2,1-2H3;1,10H,4-5H2,2H3/t19?,23?,24-;;7-/m0.0/s1.

What are the key properties of ethyl 1-(3-bromophenyl)-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate;ethyl 5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one?

ethyl 1-(3-bromophenyl)-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate;ethyl 5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 1019.89 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(3-bromophenyl)-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate;ethyl 5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 161495666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).