4-[(3aR,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-3a-methoxy-6a-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3-fluorobenzenesulfonamide

C30H37FN4O7S — CID 126738549

About 4-[(3aR,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-3a-methoxy-6a-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3-fluorobenzenesulfonamide

4-[(3aR,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-3a-methoxy-6a-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3-fluorobenzenesulfonamide (PubChem CID 126738549) has the molecular formula C30H37FN4O7S and a molecular weight of 616.71 g/mol. Its IUPAC name is 4-[(3aR,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-3a-methoxy-6a-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(3aR,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-3a-methoxy-6a-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3-fluorobenzenesulfonamide
• PubChem CID: 126738549
• Molecular Formula: C30H37FN4O7S
• Molecular Weight: 616.71 g/mol
• Exact Mass: 616.24
• IUPAC Name: 4-[(3aR,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-3a-methoxy-6a-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3-fluorobenzenesulfonamide
• SMILES: CO[C@@]12CN(C(=O)c3cc(OCC4CCOCC4)nc(C4CC4)c3)C[C@@]1(C)CN(C(=O)c1ccc(S(N)(=O)=O)cc1F)C2
• InChI: InChI=1S/C30H37FN4O7S/c1-29-15-34(27(36)21-11-25(20-3-4-20)33-26(12-21)42-14-19-7-9-41-10-8-19)17-30(29,40-2)18-35(16-29)28(37)23-6-5-22(13-24(23)31)43(32,38)39/h5-6,11-13,19-20H,3-4,7-10,14-18H2,1-2H3,(H2,32,38,39)/t29-,30+/m0/s1
• InChIKey: QMHFDWLYKCUYAY-XZWHSSHBSA-N
• XLogP: 2.55
• TPSA: 141.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.71
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-3a-methoxy-6a-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3-fluorobenzenesulfonamide?

The IUPAC name of 4-[(3aR,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-3a-methoxy-6a-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3-fluorobenzenesulfonamide (CID 126738549) is 4-[(3aR,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-3a-methoxy-6a-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3-fluorobenzenesulfonamide.

What is the SMILES notation for 4-[(3aR,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-3a-methoxy-6a-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3-fluorobenzenesulfonamide?

The canonical SMILES for 4-[(3aR,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-3a-methoxy-6a-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3-fluorobenzenesulfonamide is CO[C@@]12CN(C(=O)c3cc(OCC4CCOCC4)nc(C4CC4)c3)C[C@@]1(C)CN(C(=O)c1ccc(S(N)(=O)=O)cc1F)C2.

What is the InChIKey of 4-[(3aR,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-3a-methoxy-6a-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3-fluorobenzenesulfonamide?

The InChIKey is QMHFDWLYKCUYAY-XZWHSSHBSA-N. The full InChI is InChI=1S/C30H37FN4O7S/c1-29-15-34(27(36)21-11-25(20-3-4-20)33-26(12-21)42-14-19-7-9-41-10-8-19)17-30(29,40-2)18-35(16-29)28(37)23-6-5-22(13-24(23)31)43(32,38)39/h5-6,11-13,19-20H,3-4,7-10,14-18H2,1-2H3,(H2,32,38,39)/t29-,30+/m0/s1.

What are the key properties of 4-[(3aR,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-3a-methoxy-6a-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3-fluorobenzenesulfonamide?

4-[(3aR,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-3a-methoxy-6a-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3-fluorobenzenesulfonamide has a molecular weight of 616.71 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aR,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-3a-methoxy-6a-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 126738549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).