1-[7-(4-fluorobenzoyl)-3-[3-[(1S)-1-hydroxyethyl]-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]pyrrolidin-2-one

C22H23FN6O3S — CID 166082380

About 1-[7-(4-fluorobenzoyl)-3-[3-[(1S)-1-hydroxyethyl]-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]pyrrolidin-2-one

1-[7-(4-fluorobenzoyl)-3-[3-[(1S)-1-hydroxyethyl]-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]pyrrolidin-2-one (PubChem CID 166082380) has the molecular formula C22H23FN6O3S and a molecular weight of 470.53 g/mol. Its IUPAC name is 1-[7-(4-fluorobenzoyl)-3-[3-[(1S)-1-hydroxyethyl]-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[7-(4-fluorobenzoyl)-3-[3-[(1S)-1-hydroxyethyl]-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]pyrrolidin-2-one
• PubChem CID: 166082380
• Molecular Formula: C22H23FN6O3S
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.15
• IUPAC Name: 1-[7-(4-fluorobenzoyl)-3-[3-[(1S)-1-hydroxyethyl]-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]pyrrolidin-2-one
• SMILES: CC1c2c(N3CCCC3=O)nc(-c3nc([C@H](C)O)ns3)n2CCN1C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C22H23FN6O3S/c1-12-17-19(28-9-3-4-16(28)31)25-20(21-24-18(13(2)30)26-33-21)29(17)11-10-27(12)22(32)14-5-7-15(23)8-6-14/h5-8,12-13,30H,3-4,9-11H2,1-2H3/t12?,13-/m0/s1
• InChIKey: BUGJXIYORVRXEP-ABLWVSNPSA-N
• XLogP: 2.94
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-fluorobenzoyl)-3-[3-[(1S)-1-hydroxyethyl]-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]pyrrolidin-2-one?

The IUPAC name of 1-[7-(4-fluorobenzoyl)-3-[3-[(1S)-1-hydroxyethyl]-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]pyrrolidin-2-one (CID 166082380) is 1-[7-(4-fluorobenzoyl)-3-[3-[(1S)-1-hydroxyethyl]-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-[7-(4-fluorobenzoyl)-3-[3-[(1S)-1-hydroxyethyl]-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]pyrrolidin-2-one?

The canonical SMILES for 1-[7-(4-fluorobenzoyl)-3-[3-[(1S)-1-hydroxyethyl]-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]pyrrolidin-2-one is CC1c2c(N3CCCC3=O)nc(-c3nc([C@H](C)O)ns3)n2CCN1C(=O)c1ccc(F)cc1.

What is the InChIKey of 1-[7-(4-fluorobenzoyl)-3-[3-[(1S)-1-hydroxyethyl]-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]pyrrolidin-2-one?

The InChIKey is BUGJXIYORVRXEP-ABLWVSNPSA-N. The full InChI is InChI=1S/C22H23FN6O3S/c1-12-17-19(28-9-3-4-16(28)31)25-20(21-24-18(13(2)30)26-33-21)29(17)11-10-27(12)22(32)14-5-7-15(23)8-6-14/h5-8,12-13,30H,3-4,9-11H2,1-2H3/t12?,13-/m0/s1.

What are the key properties of 1-[7-(4-fluorobenzoyl)-3-[3-[(1S)-1-hydroxyethyl]-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]pyrrolidin-2-one?

1-[7-(4-fluorobenzoyl)-3-[3-[(1S)-1-hydroxyethyl]-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]pyrrolidin-2-one has a molecular weight of 470.53 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(4-fluorobenzoyl)-3-[3-[(1S)-1-hydroxyethyl]-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 166082380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).