tert-butyl 4-[(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]-3,6-dihydro-2H-pyridine-1-carboxylate

C27H31FN6O3S — CID 166082254

About tert-butyl 4-[(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]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[(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]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 166082254) has the molecular formula C27H31FN6O3S and a molecular weight of 538.65 g/mol. Its IUPAC name is tert-butyl 4-[(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]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(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]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 166082254
• Molecular Formula: C27H31FN6O3S
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.22
• IUPAC Name: tert-butyl 4-[(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]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: Cc1nsc(-c2nc(C3=CCN(C(=O)OC(C)(C)C)CC3)c3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
• InChI: InChI=1S/C27H31FN6O3S/c1-16-22-21(18-10-12-32(13-11-18)26(36)37-27(3,4)5)30-23(24-29-17(2)31-38-24)34(22)15-14-33(16)25(35)19-6-8-20(28)9-7-19/h6-10,16H,11-15H2,1-5H3/t16-/m1/s1
• InChIKey: KZRQOINBGQZWJU-MRXNPFEDSA-N
• XLogP: 5.09
• TPSA: 93.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(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]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(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]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 166082254) is tert-butyl 4-[(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]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(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]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(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]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1nsc(-c2nc(C3=CCN(C(=O)OC(C)(C)C)CC3)c3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1.

What is the InChIKey of tert-butyl 4-[(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]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is KZRQOINBGQZWJU-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H31FN6O3S/c1-16-22-21(18-10-12-32(13-11-18)26(36)37-27(3,4)5)30-23(24-29-17(2)31-38-24)34(22)15-14-33(16)25(35)19-6-8-20(28)9-7-19/h6-10,16H,11-15H2,1-5H3/t16-/m1/s1.

What are the key properties of tert-butyl 4-[(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]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[(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]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 538.65 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(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]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 166082254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).