5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyridine-2-sulfonamide

C22H23F3N4O5S — CID 90421419

IUPAC5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyridine-2-sulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)N2C[C@@H]3CN(C(=O)CCc4ccc(OC(F)(F)F)cc4)C[C@H]3C2)cn1
InChIInChI=1S/C22H23F3N4O5S/c23-22(24,25)34-18-5-1-14(2-6-18)3-8-20(30)28-10-16-12-29(13-17(16)11-28)21(31)15-4-7-19(27-9-15)35(26,32)33/h1-2,4-7,9,16-17H,3,8,10-13H2,(H2,26,32,33)/t16-,17-/m0/s1
InChIKeyHATWMIZOMMZIFW-IRXDYDNUSA-N
MW512.51 g/mol
LogP1.79
Rot. Bonds6

About 5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyridine-2-sulfonamide

5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyridine-2-sulfonamide (PubChem CID 90421419) has the molecular formula C22H23F3N4O5S and a molecular weight of 512.51 g/mol. Its IUPAC name is 5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyridine-2-sulfonamide.

Molecular Properties

Compound Name5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyridine-2-sulfonamide
PubChem CID90421419
Molecular FormulaC22H23F3N4O5S
Molecular Weight512.51 g/mol
Exact Mass512.13
IUPAC Name5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyridine-2-sulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)N2C[C@@H]3CN(C(=O)CCc4ccc(OC(F)(F)F)cc4)C[C@H]3C2)cn1
InChIInChI=1S/C22H23F3N4O5S/c23-22(24,25)34-18-5-1-14(2-6-18)3-8-20(30)28-10-16-12-29(13-17(16)11-28)21(31)15-4-7-19(27-9-15)35(26,32)33/h1-2,4-7,9,16-17H,3,8,10-13H2,(H2,26,32,33)/t16-,17-/m0/s1
InChIKeyHATWMIZOMMZIFW-IRXDYDNUSA-N
XLogP1.79
TPSA122.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.51
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyridine-2-sulfonamide with MolForge

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Related Compounds

US10913745, Example 1.13
CID 86299028
US10913745, Example 1.20
CID 86299093
US9802944, Example 1
CID 118394087
[4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-(6-sulfamoylpyridine-3-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
CID 86299088
[4-(Trifluoromethoxy)phenyl]methyl 2-(6-sulfamoylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 123257943
6-[(3aS,6aR)-3a-methoxy-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]pyridine-3-sulfonamide
CID 126720800
N-((1-nicotinoylpiperidin-4-yl)methyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 71806971
1-(Pyridine-3-carbonyl)-4-[4-(trifluoromethoxy)benzenesulfonyl]piperazine
CID 9164844
4-(difluoromethoxy)-N-[1-oxo-1-(6-oxo-4-pyridin-2-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]benzamide
CID 10007356
4-(difluoromethoxy)-N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide
CID 10030506
N-[1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-(trifluoromethoxy)benzamide
CID 10030922
N-[1-oxo-1-(6-oxo-4-pyridin-2-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-4-(trifluoromethoxy)benzamide
CID 10053382

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyridine-2-sulfonamide?
The IUPAC name of 5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyridine-2-sulfonamide (CID 90421419) is 5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyridine-2-sulfonamide.
What is the SMILES notation for 5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyridine-2-sulfonamide?
The canonical SMILES for 5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyridine-2-sulfonamide is NS(=O)(=O)c1ccc(C(=O)N2C[C@@H]3CN(C(=O)CCc4ccc(OC(F)(F)F)cc4)C[C@H]3C2)cn1.
What is the InChIKey of 5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyridine-2-sulfonamide?
The InChIKey is HATWMIZOMMZIFW-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H23F3N4O5S/c23-22(24,25)34-18-5-1-14(2-6-18)3-8-20(30)28-10-16-12-29(13-17(16)11-28)21(31)15-4-7-19(27-9-15)35(26,32)33/h1-2,4-7,9,16-17H,3,8,10-13H2,(H2,26,32,33)/t16-,17-/m0/s1.
What are the key properties of 5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyridine-2-sulfonamide?
5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyridine-2-sulfonamide has a molecular weight of 512.51 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,6aS)-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyridine-2-sulfonamide is sourced from PubChem (CID 90421419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).