[(1S,3R)-3-[1-(4-sulfamoylanilino)pyrrolo[1,2-a]pyrazin-4-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate

C23H26F3N5O4S — CID 171087181

About [(1S,3R)-3-[1-(4-sulfamoylanilino)pyrrolo[1,2-a]pyrazin-4-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate

[(1S,3R)-3-[1-(4-sulfamoylanilino)pyrrolo[1,2-a]pyrazin-4-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate (PubChem CID 171087181) has the molecular formula C23H26F3N5O4S and a molecular weight of 525.55 g/mol. Its IUPAC name is [(1S,3R)-3-[1-(4-sulfamoylanilino)pyrrolo[1,2-a]pyrazin-4-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(1S,3R)-3-[1-(4-sulfamoylanilino)pyrrolo[1,2-a]pyrazin-4-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
• PubChem CID: 171087181
• Molecular Formula: C23H26F3N5O4S
• Molecular Weight: 525.55 g/mol
• Exact Mass: 525.17
• IUPAC Name: [(1S,3R)-3-[1-(4-sulfamoylanilino)pyrrolo[1,2-a]pyrazin-4-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(Nc3ccc(S(N)(=O)=O)cc3)c3cccn23)C1
• InChI: InChI=1S/C23H26F3N5O4S/c1-14(12-23(24,25)26)29-22(32)35-17-7-4-15(11-17)20-13-28-21(19-3-2-10-31(19)20)30-16-5-8-18(9-6-16)36(27,33)34/h2-3,5-6,8-10,13-15,17H,4,7,11-12H2,1H3,(H,28,30)(H,29,32)(H2,27,33,34)/t14-,15+,17-/m0/s1
• InChIKey: LUFLQNRPOVVSTC-UXLLHSPISA-N
• XLogP: 4.43
• TPSA: 127.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.55
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[1-(4-sulfamoylanilino)pyrrolo[1,2-a]pyrazin-4-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?

The IUPAC name of [(1S,3R)-3-[1-(4-sulfamoylanilino)pyrrolo[1,2-a]pyrazin-4-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate (CID 171087181) is [(1S,3R)-3-[1-(4-sulfamoylanilino)pyrrolo[1,2-a]pyrazin-4-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate.

What is the SMILES notation for [(1S,3R)-3-[1-(4-sulfamoylanilino)pyrrolo[1,2-a]pyrazin-4-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?

The canonical SMILES for [(1S,3R)-3-[1-(4-sulfamoylanilino)pyrrolo[1,2-a]pyrazin-4-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(Nc3ccc(S(N)(=O)=O)cc3)c3cccn23)C1.

What is the InChIKey of [(1S,3R)-3-[1-(4-sulfamoylanilino)pyrrolo[1,2-a]pyrazin-4-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?

The InChIKey is LUFLQNRPOVVSTC-UXLLHSPISA-N. The full InChI is InChI=1S/C23H26F3N5O4S/c1-14(12-23(24,25)26)29-22(32)35-17-7-4-15(11-17)20-13-28-21(19-3-2-10-31(19)20)30-16-5-8-18(9-6-16)36(27,33)34/h2-3,5-6,8-10,13-15,17H,4,7,11-12H2,1H3,(H,28,30)(H,29,32)(H2,27,33,34)/t14-,15+,17-/m0/s1.

What are the key properties of [(1S,3R)-3-[1-(4-sulfamoylanilino)pyrrolo[1,2-a]pyrazin-4-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?

[(1S,3R)-3-[1-(4-sulfamoylanilino)pyrrolo[1,2-a]pyrazin-4-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate has a molecular weight of 525.55 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-[1-(4-sulfamoylanilino)pyrrolo[1,2-a]pyrazin-4-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate is sourced from PubChem (CID 171087181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).