3-[(4R,7S,8aS)-7-[(4-fluorophenyl)sulfonylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide

C21H25FN4O4S2 — CID 25339188

About 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)sulfonylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide

3-[(4R,7S,8aS)-7-[(4-fluorophenyl)sulfonylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 25339188) has the molecular formula C21H25FN4O4S2 and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)sulfonylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)sulfonylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide
• PubChem CID: 25339188
• Molecular Formula: C21H25FN4O4S2
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.13
• IUPAC Name: 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)sulfonylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide
• SMILES: O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NS(=O)(=O)c3ccc(F)cc3)CN12)NCc1cccs1
• InChI: InChI=1S/C21H25FN4O4S2/c22-14-3-6-18(7-4-14)32(29,30)25-15-10-19-21(28)24-11-16(26(19)13-15)5-8-20(27)23-12-17-2-1-9-31-17/h1-4,6-7,9,15-16,19,25H,5,8,10-13H2,(H,23,27)(H,24,28)/t15-,16+,19-/m0/s1
• InChIKey: WFKIEZFWUFCBTE-FCEWJHQRSA-N
• XLogP: 1.20
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)sulfonylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide?

The IUPAC name of 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)sulfonylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide (CID 25339188) is 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)sulfonylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide.

What is the SMILES notation for 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)sulfonylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide?

The canonical SMILES for 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)sulfonylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide is O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NS(=O)(=O)c3ccc(F)cc3)CN12)NCc1cccs1.

What is the InChIKey of 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)sulfonylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide?

The InChIKey is WFKIEZFWUFCBTE-FCEWJHQRSA-N. The full InChI is InChI=1S/C21H25FN4O4S2/c22-14-3-6-18(7-4-14)32(29,30)25-15-10-19-21(28)24-11-16(26(19)13-15)5-8-20(27)23-12-17-2-1-9-31-17/h1-4,6-7,9,15-16,19,25H,5,8,10-13H2,(H,23,27)(H,24,28)/t15-,16+,19-/m0/s1.

What are the key properties of 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)sulfonylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide?

3-[(4R,7S,8aS)-7-[(4-fluorophenyl)sulfonylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 480.59 g/mol, XLogP of 1.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,7S,8aS)-7-[(4-fluorophenyl)sulfonylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 25339188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).