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

C23H25F3N4O6S — CID 126720800

About 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

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 (PubChem CID 126720800) has the molecular formula C23H25F3N4O6S and a molecular weight of 542.54 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 126720800
• Molecular Formula: C23H25F3N4O6S
• Molecular Weight: 542.54 g/mol
• Exact Mass: 542.14
• IUPAC Name: 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
• SMILES: CO[C@]12CN(C(=O)CCc3ccc(OC(F)(F)F)cc3)C[C@@H]1CN(C(=O)c1ccc(S(N)(=O)=O)cn1)C2
• InChI: InChI=1S/C23H25F3N4O6S/c1-35-22-13-29(20(31)9-4-15-2-5-17(6-3-15)36-23(24,25)26)11-16(22)12-30(14-22)21(32)19-8-7-18(10-28-19)37(27,33)34/h2-3,5-8,10,16H,4,9,11-14H2,1H3,(H2,27,33,34)/t16-,22+/m1/s1
• InChIKey: JCVGEVCGQOTSEV-ZHRRBRCNSA-N
• XLogP: 1.56
• TPSA: 132.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CO[C@]12CN(C(=O)CCc3ccc(OC(F)(F)F)cc3)C[C@@H]1CN(C(=O)c1ccc(S(N)(=O)=O)cn1)C2.

What is the InChIKey of 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?

The InChIKey is JCVGEVCGQOTSEV-ZHRRBRCNSA-N. The full InChI is InChI=1S/C23H25F3N4O6S/c1-35-22-13-29(20(31)9-4-15-2-5-17(6-3-15)36-23(24,25)26)11-16(22)12-30(14-22)21(32)19-8-7-18(10-28-19)37(27,33)34/h2-3,5-8,10,16H,4,9,11-14H2,1H3,(H2,27,33,34)/t16-,22+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 542.54 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 126720800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).