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

C20H20F6N4O2S — CID 77106738

IUPACethyl 7-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanethioyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)F)n2c1CN(C(=S)C[C@@H](N)Cc1cc(F)c(F)cc1F)CC2
InChIInChI=1S/C20H20F6N4O2S/c1-2-32-18(31)17-15-9-29(3-4-30(15)19(28-17)20(24,25)26)16(33)7-11(27)5-10-6-13(22)14(23)8-12(10)21/h6,8,11H,2-5,7,9,27H2,1H3/t11-/m0/s1
InChIKeyIEMJHTMXBRKLNP-NSHDSACASA-N
MW494.46 g/mol
LogP3.60
Rot. Bonds6

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

ethyl 7-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanethioyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate (PubChem CID 77106738) has the molecular formula C20H20F6N4O2S and a molecular weight of 494.46 g/mol. Its IUPAC name is ethyl 7-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanethioyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanethioyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate
PubChem CID77106738
Molecular FormulaC20H20F6N4O2S
Molecular Weight494.46 g/mol
Exact Mass494.12
IUPAC Nameethyl 7-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanethioyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)F)n2c1CN(C(=S)C[C@@H](N)Cc1cc(F)c(F)cc1F)CC2
InChIInChI=1S/C20H20F6N4O2S/c1-2-32-18(31)17-15-9-29(3-4-30(15)19(28-17)20(24,25)26)16(33)7-11(27)5-10-6-13(22)14(23)8-12(10)21/h6,8,11H,2-5,7,9,27H2,1H3/t11-/m0/s1
InChIKeyIEMJHTMXBRKLNP-NSHDSACASA-N
XLogP3.60
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 7-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanethioyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate with MolForge

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Related Compounds

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
phosphono 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 140615318
7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid;methanamine
CID 46912675
ethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid;hydrochloride
CID 174586826
7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid;N,N-dimethylmethanamine
CID 46912677
1-propan-2-yloxycarbonyloxyethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride
CID 74947205
3-amino-1-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 74947083
7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid;pentanoic acid
CID 46913544
(3R)-3-amino-1-[1-(piperidine-1-carbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 162556889
2-(2-morpholin-4-ylethoxy)ethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 170338843
[7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl] methyl carbonate
CID 90309317
(2R,3R)-2,3-dihydroxybutanedioic acid;4-morpholin-4-ylbutyl 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 175758199

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanethioyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate?
The IUPAC name of ethyl 7-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanethioyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate (CID 77106738) is ethyl 7-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanethioyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate.
What is the SMILES notation for ethyl 7-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanethioyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate?
The canonical SMILES for ethyl 7-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanethioyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate is CCOC(=O)c1nc(C(F)(F)F)n2c1CN(C(=S)C[C@@H](N)Cc1cc(F)c(F)cc1F)CC2.
What is the InChIKey of ethyl 7-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanethioyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate?
The InChIKey is IEMJHTMXBRKLNP-NSHDSACASA-N. The full InChI is InChI=1S/C20H20F6N4O2S/c1-2-32-18(31)17-15-9-29(3-4-30(15)19(28-17)20(24,25)26)16(33)7-11(27)5-10-6-13(22)14(23)8-12(10)21/h6,8,11H,2-5,7,9,27H2,1H3/t11-/m0/s1.
What are the key properties of ethyl 7-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanethioyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate?
ethyl 7-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanethioyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate has a molecular weight of 494.46 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanethioyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate is sourced from PubChem (CID 77106738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).