[(2R)-4-oxo-4-[1-(1,3-thiazolidine-3-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid

C22H21F6N5O4S — CID 142705991

About [(2R)-4-oxo-4-[1-(1,3-thiazolidine-3-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid

[(2R)-4-oxo-4-[1-(1,3-thiazolidine-3-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid (PubChem CID 142705991) has the molecular formula C22H21F6N5O4S and a molecular weight of 565.50 g/mol. Its IUPAC name is [(2R)-4-oxo-4-[1-(1,3-thiazolidine-3-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2R)-4-oxo-4-[1-(1,3-thiazolidine-3-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid
• PubChem CID: 142705991
• Molecular Formula: C22H21F6N5O4S
• Molecular Weight: 565.50 g/mol
• Exact Mass: 565.12
• IUPAC Name: [(2R)-4-oxo-4-[1-(1,3-thiazolidine-3-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid
• SMILES: O=C(O)N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(C(=O)N3CCSC3)c2C1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C22H21F6N5O4S/c23-13-8-15(25)14(24)6-11(13)5-12(29-21(36)37)7-17(34)31-1-2-33-16(9-31)18(30-20(33)22(26,27)28)19(35)32-3-4-38-10-32/h6,8,12,29H,1-5,7,9-10H2,(H,36,37)/t12-/m1/s1
• InChIKey: QEXSKFQXHVYXRH-GFCCVEGCSA-N
• XLogP: 3.08
• TPSA: 107.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.50
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-oxo-4-[1-(1,3-thiazolidine-3-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid?

The IUPAC name of [(2R)-4-oxo-4-[1-(1,3-thiazolidine-3-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid (CID 142705991) is [(2R)-4-oxo-4-[1-(1,3-thiazolidine-3-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid.

What is the SMILES notation for [(2R)-4-oxo-4-[1-(1,3-thiazolidine-3-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid?

The canonical SMILES for [(2R)-4-oxo-4-[1-(1,3-thiazolidine-3-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid is O=C(O)N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(C(=O)N3CCSC3)c2C1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of [(2R)-4-oxo-4-[1-(1,3-thiazolidine-3-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid?

The InChIKey is QEXSKFQXHVYXRH-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H21F6N5O4S/c23-13-8-15(25)14(24)6-11(13)5-12(29-21(36)37)7-17(34)31-1-2-33-16(9-31)18(30-20(33)22(26,27)28)19(35)32-3-4-38-10-32/h6,8,12,29H,1-5,7,9-10H2,(H,36,37)/t12-/m1/s1.

What are the key properties of [(2R)-4-oxo-4-[1-(1,3-thiazolidine-3-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid?

[(2R)-4-oxo-4-[1-(1,3-thiazolidine-3-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid has a molecular weight of 565.50 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-oxo-4-[1-(1,3-thiazolidine-3-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid is sourced from PubChem (CID 142705991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).