1-[4-[7-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanethioyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]piperazin-1-yl]ethanone

About 1-[4-[7-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanethioyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]piperazin-1-yl]ethanone

1-[4-[7-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanethioyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]piperazin-1-yl]ethanone (PubChem CID 77107342) has the molecular formula C24H26F6N6O2S and a molecular weight of 576.57 g/mol. Its IUPAC name is 1-[4-[7-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanethioyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name	1-[4-[7-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanethioyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]piperazin-1-yl]ethanone
PubChem CID	77107342
Molecular Formula	C24H26F6N6O2S
Molecular Weight	576.57 g/mol
Exact Mass	576.17
IUPAC Name	1-[4-[7-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanethioyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]piperazin-1-yl]ethanone
SMILES	CC(=O)N1CCN(C(=O)c2nc(C(F)(F)F)n3c2CN(C(=S)C[C@@H](N)Cc2cc(F)c(F)cc2F)CC3)CC1
InChI	InChI=1S/C24H26F6N6O2S/c1-13(37)33-2-4-34(5-3-33)22(38)21-19-12-35(6-7-36(19)23(32-21)24(28,29)30)20(39)10-15(31)8-14-9-17(26)18(27)11-16(14)25/h9,11,15H,2-8,10,12,31H2,1H3/t15-/m0/s1
InChIKey	QGGDDUBZSILRCF-HNNXBMFYSA-N
XLogP	2.73
TPSA	87.70 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.57
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanethioyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[7-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanethioyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]piperazin-1-yl]ethanone (CID 77107342) is 1-[4-[7-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanethioyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[7-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanethioyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[7-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanethioyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2nc(C(F)(F)F)n3c2CN(C(=S)C[C@@H](N)Cc2cc(F)c(F)cc2F)CC3)CC1.

What is the InChIKey of 1-[4-[7-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanethioyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]piperazin-1-yl]ethanone?

The InChIKey is QGGDDUBZSILRCF-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H26F6N6O2S/c1-13(37)33-2-4-34(5-3-33)22(38)21-19-12-35(6-7-36(19)23(32-21)24(28,29)30)20(39)10-15(31)8-14-9-17(26)18(27)11-16(14)25/h9,11,15H,2-8,10,12,31H2,1H3/t15-/m0/s1.

What are the key properties of 1-[4-[7-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanethioyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]piperazin-1-yl]ethanone?

1-[4-[7-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanethioyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 576.57 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanethioyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 77107342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).