[(1S,3R)-3-[6-oxo-5-[(4-sulfamoylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazin-2-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate

C20H26F3N5O5S — CID 171087127

About [(1S,3R)-3-[6-oxo-5-[(4-sulfamoylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazin-2-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate

[(1S,3R)-3-[6-oxo-5-[(4-sulfamoylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazin-2-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate (PubChem CID 171087127) has the molecular formula C20H26F3N5O5S and a molecular weight of 505.52 g/mol. Its IUPAC name is [(1S,3R)-3-[6-oxo-5-[(4-sulfamoylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazin-2-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(1S,3R)-3-[6-oxo-5-[(4-sulfamoylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazin-2-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
• PubChem CID: 171087127
• Molecular Formula: C20H26F3N5O5S
• Molecular Weight: 505.52 g/mol
• Exact Mass: 505.16
• IUPAC Name: [(1S,3R)-3-[6-oxo-5-[(4-sulfamoylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazin-2-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
• SMILES: C[C@@H](CC(F)(F)F)NC(=O)O[C@H]1CC[C@@H](c2cnc(NC3=CC=C(S(N)(=O)=O)CC3)c(=O)[nH]2)C1
• InChI: InChI=1S/C20H26F3N5O5S/c1-11(9-20(21,22)23)26-19(30)33-14-5-2-12(8-14)16-10-25-17(18(29)28-16)27-13-3-6-15(7-4-13)34(24,31)32/h3,6,10-12,14H,2,4-5,7-9H2,1H3,(H,25,27)(H,26,30)(H,28,29)(H2,24,31,32)/t11-,12+,14-/m0/s1
• InChIKey: QWYHYSHOVDLTOU-SCRDCRAPSA-N
• XLogP: 2.74
• TPSA: 156.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.52
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[6-oxo-5-[(4-sulfamoylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazin-2-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?

The IUPAC name of [(1S,3R)-3-[6-oxo-5-[(4-sulfamoylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazin-2-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate (CID 171087127) is [(1S,3R)-3-[6-oxo-5-[(4-sulfamoylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazin-2-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate.

What is the SMILES notation for [(1S,3R)-3-[6-oxo-5-[(4-sulfamoylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazin-2-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?

The canonical SMILES for [(1S,3R)-3-[6-oxo-5-[(4-sulfamoylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazin-2-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate is C[C@@H](CC(F)(F)F)NC(=O)O[C@H]1CC[C@@H](c2cnc(NC3=CC=C(S(N)(=O)=O)CC3)c(=O)[nH]2)C1.

What is the InChIKey of [(1S,3R)-3-[6-oxo-5-[(4-sulfamoylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazin-2-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?

The InChIKey is QWYHYSHOVDLTOU-SCRDCRAPSA-N. The full InChI is InChI=1S/C20H26F3N5O5S/c1-11(9-20(21,22)23)26-19(30)33-14-5-2-12(8-14)16-10-25-17(18(29)28-16)27-13-3-6-15(7-4-13)34(24,31)32/h3,6,10-12,14H,2,4-5,7-9H2,1H3,(H,25,27)(H,26,30)(H,28,29)(H2,24,31,32)/t11-,12+,14-/m0/s1.

What are the key properties of [(1S,3R)-3-[6-oxo-5-[(4-sulfamoylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazin-2-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?

[(1S,3R)-3-[6-oxo-5-[(4-sulfamoylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazin-2-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate has a molecular weight of 505.52 g/mol, XLogP of 2.74, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-[6-oxo-5-[(4-sulfamoylcyclohexa-1,3-dien-1-yl)amino]-1H-pyrazin-2-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate is sourced from PubChem (CID 171087127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).