2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-N-(4-fluoropiperidin-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide

C27H36FN5O6S — CID 126721493

About 2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-N-(4-fluoropiperidin-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide

2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-N-(4-fluoropiperidin-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 126721493) has the molecular formula C27H36FN5O6S and a molecular weight of 577.68 g/mol. Its IUPAC name is 2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-N-(4-fluoropiperidin-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-N-(4-fluoropiperidin-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide
• PubChem CID: 126721493
• Molecular Formula: C27H36FN5O6S
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.24
• IUPAC Name: 2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-N-(4-fluoropiperidin-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide
• SMILES: O=C(NS(=O)(=O)C1(F)CCNCC1)N1CC2=C(C1)CN(C(=O)c1cc(OCC3CCOCC3)nc(C3CC3)c1)C2
• InChI: InChI=1S/C27H36FN5O6S/c28-27(5-7-29-8-6-27)40(36,37)31-26(35)33-15-21-13-32(14-22(21)16-33)25(34)20-11-23(19-1-2-19)30-24(12-20)39-17-18-3-9-38-10-4-18/h11-12,18-19,29H,1-10,13-17H2,(H,31,35)
• InChIKey: DEIFDBNCTZYBBN-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 130.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-N-(4-fluoropiperidin-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide?

The IUPAC name of 2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-N-(4-fluoropiperidin-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 126721493) is 2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-N-(4-fluoropiperidin-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

What is the SMILES notation for 2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-N-(4-fluoropiperidin-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide?

The canonical SMILES for 2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-N-(4-fluoropiperidin-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide is O=C(NS(=O)(=O)C1(F)CCNCC1)N1CC2=C(C1)CN(C(=O)c1cc(OCC3CCOCC3)nc(C3CC3)c1)C2.

What is the InChIKey of 2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-N-(4-fluoropiperidin-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide?

The InChIKey is DEIFDBNCTZYBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN5O6S/c28-27(5-7-29-8-6-27)40(36,37)31-26(35)33-15-21-13-32(14-22(21)16-33)25(34)20-11-23(19-1-2-19)30-24(12-20)39-17-18-3-9-38-10-4-18/h11-12,18-19,29H,1-10,13-17H2,(H,31,35).

What are the key properties of 2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-N-(4-fluoropiperidin-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide?

2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-N-(4-fluoropiperidin-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 577.68 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-N-(4-fluoropiperidin-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 126721493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).