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;methane

C51H55BrF4N6O8 — CID 158266553

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;methane

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;methane (PubChem CID 158266553) has the molecular formula C51H55BrF4N6O8 and a molecular weight of 1035.93 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;methane.

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;methane
• PubChem CID: 158266553
• Molecular Formula: C51H55BrF4N6O8
• Molecular Weight: 1035.93 g/mol
• Exact Mass: 1034.32
• 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;methane
• SMILES: C.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.CH4/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;1H4/t19?,23?,24-;;7-;/m0.0./s1
• InChIKey: GIMYYFIITZSLLF-YANSXQIESA-N
• XLogP: 6.39
• TPSA: 169.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.93
LogP ≤ 5	6.39
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;methane?

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;methane (CID 158266553) 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;methane.

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;methane?

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;methane is C.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;methane?

The InChIKey is GIMYYFIITZSLLF-YANSXQIESA-N. The full InChI is InChI=1S/C25H25F2N3O4.C18H17BrF2N2O2.C7H9NO2.CH4/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;1H4/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;methane?

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;methane has a molecular weight of 1035.93 g/mol, XLogP of 6.39, 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;methane is sourced from PubChem (CID 158266553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).