tert-butyl-[2-[(4S)-1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid

C25H26F3N3O4S — CID 118492384

About tert-butyl-[2-[(4S)-1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid

tert-butyl-[2-[(4S)-1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid (PubChem CID 118492384) has the molecular formula C25H26F3N3O4S and a molecular weight of 521.56 g/mol. Its IUPAC name is tert-butyl-[2-[(4S)-1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[2-[(4S)-1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid
• PubChem CID: 118492384
• Molecular Formula: C25H26F3N3O4S
• Molecular Weight: 521.56 g/mol
• Exact Mass: 521.16
• IUPAC Name: tert-butyl-[2-[(4S)-1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid
• SMILES: CC(C)(C)N(CC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccsc3)n21)C(=O)O
• InChI: InChI=1S/C25H26F3N3O4S/c1-24(2,3)30(23(33)34)9-7-17-13-29-22(32)20-12-19(21(31(17)20)16-8-10-36-14-16)15-5-4-6-18(11-15)35-25(26,27)28/h4-6,8,10-12,14,17H,7,9,13H2,1-3H3,(H,29,32)(H,33,34)/t17-/m0/s1
• InChIKey: LHROOPQKZFVZSO-KRWDZBQOSA-N
• XLogP: 6.24
• TPSA: 83.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.56
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[(4S)-1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid?

The IUPAC name of tert-butyl-[2-[(4S)-1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid (CID 118492384) is tert-butyl-[2-[(4S)-1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid.

What is the SMILES notation for tert-butyl-[2-[(4S)-1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid?

The canonical SMILES for tert-butyl-[2-[(4S)-1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid is CC(C)(C)N(CC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccsc3)n21)C(=O)O.

What is the InChIKey of tert-butyl-[2-[(4S)-1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid?

The InChIKey is LHROOPQKZFVZSO-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26F3N3O4S/c1-24(2,3)30(23(33)34)9-7-17-13-29-22(32)20-12-19(21(31(17)20)16-8-10-36-14-16)15-5-4-6-18(11-15)35-25(26,27)28/h4-6,8,10-12,14,17H,7,9,13H2,1-3H3,(H,29,32)(H,33,34)/t17-/m0/s1.

What are the key properties of tert-butyl-[2-[(4S)-1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid?

tert-butyl-[2-[(4S)-1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid has a molecular weight of 521.56 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[2-[(4S)-1-oxo-6-thiophen-3-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamic acid is sourced from PubChem (CID 118492384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).