ethyl (5aS)-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

C25H25F2N3O4 — CID 140668624

About ethyl (5aS)-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

ethyl (5aS)-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 (PubChem CID 140668624) has the molecular formula C25H25F2N3O4 and a molecular weight of 469.49 g/mol. Its IUPAC name is ethyl (5aS)-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.

Molecular Properties

• Compound Name: ethyl (5aS)-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
• PubChem CID: 140668624
• Molecular Formula: C25H25F2N3O4
• Molecular Weight: 469.49 g/mol
• Exact Mass: 469.18
• IUPAC Name: ethyl (5aS)-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
• SMILES: CCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2c1CC1C(F)(F)[C@@]1(C)C2
• InChI: InChI=1S/C25H25F2N3O4/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/h5-7,12,19,33H,4,10-11,13-14H2,1-3H3/t19?,23-,24-/m0/s1
• InChIKey: PEBXDMGJBWDYEU-SXZQLXHWSA-N
• XLogP: 2.36
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.49
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5aS)-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?

The IUPAC name of ethyl (5aS)-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 (CID 140668624) is ethyl (5aS)-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.

What is the SMILES notation for ethyl (5aS)-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?

The canonical SMILES for ethyl (5aS)-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 is CCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2c1CC1C(F)(F)[C@@]1(C)C2.

What is the InChIKey of ethyl (5aS)-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?

The InChIKey is PEBXDMGJBWDYEU-SXZQLXHWSA-N. The full InChI is InChI=1S/C25H25F2N3O4/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/h5-7,12,19,33H,4,10-11,13-14H2,1-3H3/t19?,23-,24-/m0/s1.

What are the key properties of ethyl (5aS)-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?

ethyl (5aS)-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 has a molecular weight of 469.49 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5aS)-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 is sourced from PubChem (CID 140668624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).