(2R)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone

C24H25F2N3O5S — CID 146530435

IUPAC(2R)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
SMILESO=C([C@H](O)c1ccc2c(c1)CNCC2)N1CC2=C(C1)CN(S(=O)(=O)c1ccc(OC(F)F)cc1)C2
InChIInChI=1S/C24H25F2N3O5S/c25-24(26)34-20-3-5-21(6-4-20)35(32,33)29-13-18-11-28(12-19(18)14-29)23(31)22(30)16-2-1-15-7-8-27-10-17(15)9-16/h1-6,9,22,24,27,30H,7-8,10-14H2/t22-/m1/s1
InChIKeyLKBSJNJWZJXDNE-JOCHJYFZSA-N
MW505.54 g/mol
LogP1.81
Rot. Bonds6

About (2R)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone

(2R)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone (PubChem CID 146530435) has the molecular formula C24H25F2N3O5S and a molecular weight of 505.54 g/mol. Its IUPAC name is (2R)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone.

Molecular Properties

Compound Name(2R)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
PubChem CID146530435
Molecular FormulaC24H25F2N3O5S
Molecular Weight505.54 g/mol
Exact Mass505.15
IUPAC Name(2R)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
SMILESO=C([C@H](O)c1ccc2c(c1)CNCC2)N1CC2=C(C1)CN(S(=O)(=O)c1ccc(OC(F)F)cc1)C2
InChIInChI=1S/C24H25F2N3O5S/c25-24(26)34-20-3-5-21(6-4-20)35(32,33)29-13-18-11-28(12-19(18)14-29)23(31)22(30)16-2-1-15-7-8-27-10-17(15)9-16/h1-6,9,22,24,27,30H,7-8,10-14H2/t22-/m1/s1
InChIKeyLKBSJNJWZJXDNE-JOCHJYFZSA-N
XLogP1.81
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone?
The IUPAC name of (2R)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone (CID 146530435) is (2R)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone.
What is the SMILES notation for (2R)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone?
The canonical SMILES for (2R)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone is O=C([C@H](O)c1ccc2c(c1)CNCC2)N1CC2=C(C1)CN(S(=O)(=O)c1ccc(OC(F)F)cc1)C2.
What is the InChIKey of (2R)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone?
The InChIKey is LKBSJNJWZJXDNE-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H25F2N3O5S/c25-24(26)34-20-3-5-21(6-4-20)35(32,33)29-13-18-11-28(12-19(18)14-29)23(31)22(30)16-2-1-15-7-8-27-10-17(15)9-16/h1-6,9,22,24,27,30H,7-8,10-14H2/t22-/m1/s1.
What are the key properties of (2R)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone?
(2R)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone has a molecular weight of 505.54 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone is sourced from PubChem (CID 146530435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).