methyl (4aR,8aS)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate

C24H22F3N3O4S — CID 118092363

IUPACmethyl (4aR,8aS)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
SMILESCOC(=O)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C[C@@H]1CCN(S(=O)(=O)c1ccc(F)c(F)c1)C2
InChIInChI=1S/C24H22F3N3O4S/c1-34-23(31)24-12-15-13-28-30(18-4-2-17(25)3-5-18)22(15)10-16(24)8-9-29(14-24)35(32,33)19-6-7-20(26)21(27)11-19/h2-7,11,13,16H,8-10,12,14H2,1H3/t16-,24-/m0/s1
InChIKeyAJLITVPDVJZSIG-FYSMJZIKSA-N
MW505.52 g/mol
LogP3.26
Rot. Bonds4

About methyl (4aR,8aS)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate

methyl (4aR,8aS)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate (PubChem CID 118092363) has the molecular formula C24H22F3N3O4S and a molecular weight of 505.52 g/mol. Its IUPAC name is methyl (4aR,8aS)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,8aS)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
PubChem CID118092363
Molecular FormulaC24H22F3N3O4S
Molecular Weight505.52 g/mol
Exact Mass505.13
IUPAC Namemethyl (4aR,8aS)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
SMILESCOC(=O)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C[C@@H]1CCN(S(=O)(=O)c1ccc(F)c(F)c1)C2
InChIInChI=1S/C24H22F3N3O4S/c1-34-23(31)24-12-15-13-28-30(18-4-2-17(25)3-5-18)22(15)10-16(24)8-9-29(14-24)35(32,33)19-6-7-20(26)21(27)11-19/h2-7,11,13,16H,8-10,12,14H2,1H3/t16-,24-/m0/s1
InChIKeyAJLITVPDVJZSIG-FYSMJZIKSA-N
XLogP3.26
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (4aR,8aS)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aR,8aS)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?
The IUPAC name of methyl (4aR,8aS)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate (CID 118092363) is methyl (4aR,8aS)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate.
What is the SMILES notation for methyl (4aR,8aS)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?
The canonical SMILES for methyl (4aR,8aS)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate is COC(=O)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C[C@@H]1CCN(S(=O)(=O)c1ccc(F)c(F)c1)C2.
What is the InChIKey of methyl (4aR,8aS)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?
The InChIKey is AJLITVPDVJZSIG-FYSMJZIKSA-N. The full InChI is InChI=1S/C24H22F3N3O4S/c1-34-23(31)24-12-15-13-28-30(18-4-2-17(25)3-5-18)22(15)10-16(24)8-9-29(14-24)35(32,33)19-6-7-20(26)21(27)11-19/h2-7,11,13,16H,8-10,12,14H2,1H3/t16-,24-/m0/s1.
What are the key properties of methyl (4aR,8aS)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate?
methyl (4aR,8aS)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate has a molecular weight of 505.52 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,8aS)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate is sourced from PubChem (CID 118092363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).