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

C21H21FN6O3S — CID 166082282

IUPAC(3S)-1-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-hydroxypyrrolidin-2-one
SMILESCc1nsc(-c2nc(N3CC[C@H](O)C3=O)c3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
InChIInChI=1S/C21H21FN6O3S/c1-11-16-17(28-8-7-15(29)21(28)31)24-18(19-23-12(2)25-32-19)27(16)10-9-26(11)20(30)13-3-5-14(22)6-4-13/h3-6,11,15,29H,7-10H2,1-2H3/t11-,15+/m1/s1
InChIKeyANOGUYSZKMDQHZ-ABAIWWIYSA-N
MW456.50 g/mol
LogP2.16
Rot. Bonds3

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

(3S)-1-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-hydroxypyrrolidin-2-one (PubChem CID 166082282) has the molecular formula C21H21FN6O3S and a molecular weight of 456.50 g/mol. Its IUPAC name is (3S)-1-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-hydroxypyrrolidin-2-one
PubChem CID166082282
Molecular FormulaC21H21FN6O3S
Molecular Weight456.50 g/mol
Exact Mass456.14
IUPAC Name(3S)-1-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-hydroxypyrrolidin-2-one
SMILESCc1nsc(-c2nc(N3CC[C@H](O)C3=O)c3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
InChIInChI=1S/C21H21FN6O3S/c1-11-16-17(28-8-7-15(29)21(28)31)24-18(19-23-12(2)25-32-19)27(16)10-9-26(11)20(30)13-3-5-14(22)6-4-13/h3-6,11,15,29H,7-10H2,1-2H3/t11-,15+/m1/s1
InChIKeyANOGUYSZKMDQHZ-ABAIWWIYSA-N
XLogP2.16
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-hydroxypyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-hydroxypyrrolidin-2-one?
The IUPAC name of (3S)-1-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-hydroxypyrrolidin-2-one (CID 166082282) is (3S)-1-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-hydroxypyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-hydroxypyrrolidin-2-one?
The canonical SMILES for (3S)-1-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-hydroxypyrrolidin-2-one is Cc1nsc(-c2nc(N3CC[C@H](O)C3=O)c3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1.
What is the InChIKey of (3S)-1-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-hydroxypyrrolidin-2-one?
The InChIKey is ANOGUYSZKMDQHZ-ABAIWWIYSA-N. The full InChI is InChI=1S/C21H21FN6O3S/c1-11-16-17(28-8-7-15(29)21(28)31)24-18(19-23-12(2)25-32-19)27(16)10-9-26(11)20(30)13-3-5-14(22)6-4-13/h3-6,11,15,29H,7-10H2,1-2H3/t11-,15+/m1/s1.
What are the key properties of (3S)-1-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-hydroxypyrrolidin-2-one?
(3S)-1-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-hydroxypyrrolidin-2-one has a molecular weight of 456.50 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(8R)-7-(4-fluorobenzoyl)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-hydroxypyrrolidin-2-one is sourced from PubChem (CID 166082282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).