3-fluoro-4-[2-[3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide

C27H26F4N6O4S — CID 126720569

About 3-fluoro-4-[2-[3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide

3-fluoro-4-[2-[3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide (PubChem CID 126720569) has the molecular formula C27H26F4N6O4S and a molecular weight of 606.60 g/mol. Its IUPAC name is 3-fluoro-4-[2-[3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-fluoro-4-[2-[3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide
• PubChem CID: 126720569
• Molecular Formula: C27H26F4N6O4S
• Molecular Weight: 606.60 g/mol
• Exact Mass: 606.17
• IUPAC Name: 3-fluoro-4-[2-[3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide
• SMILES: Cc1cn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CC3=C(C2)CN(C(=O)c2ccc(S(N)(=O)=O)cc2F)C3)nn1
• InChI: InChI=1S/C27H26F4N6O4S/c1-16-10-37(34-33-16)15-18-8-21(27(29,30)31)4-2-17(18)3-7-25(38)35-11-19-13-36(14-20(19)12-35)26(39)23-6-5-22(9-24(23)28)42(32,40)41/h2,4-6,8-10H,3,7,11-15H2,1H3,(H2,32,40,41)
• InChIKey: APBVJBBITMBTRY-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 131.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.60
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-[3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide?

The IUPAC name of 3-fluoro-4-[2-[3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide (CID 126720569) is 3-fluoro-4-[2-[3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide.

What is the SMILES notation for 3-fluoro-4-[2-[3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide?

The canonical SMILES for 3-fluoro-4-[2-[3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide is Cc1cn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CC3=C(C2)CN(C(=O)c2ccc(S(N)(=O)=O)cc2F)C3)nn1.

What is the InChIKey of 3-fluoro-4-[2-[3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide?

The InChIKey is APBVJBBITMBTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N6O4S/c1-16-10-37(34-33-16)15-18-8-21(27(29,30)31)4-2-17(18)3-7-25(38)35-11-19-13-36(14-20(19)12-35)26(39)23-6-5-22(9-24(23)28)42(32,40)41/h2,4-6,8-10H,3,7,11-15H2,1H3,(H2,32,40,41).

What are the key properties of 3-fluoro-4-[2-[3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide?

3-fluoro-4-[2-[3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide has a molecular weight of 606.60 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[2-[3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide is sourced from PubChem (CID 126720569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).