7-(3-formamidobutanoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid

C13H15F3N4O4 — CID 143827436

IUPAC7-(3-formamidobutanoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid
SMILESCC(CC(=O)N1CCn2c(C(F)(F)F)nc(C(=O)O)c2C1)NC=O
InChIInChI=1S/C13H15F3N4O4/c1-7(17-6-21)4-9(22)19-2-3-20-8(5-19)10(11(23)24)18-12(20)13(14,15)16/h6-7H,2-5H2,1H3,(H,17,21)(H,23,24)
InChIKeyUMCPPXSUKZJAFI-UHFFFAOYSA-N
MW348.28 g/mol
LogP0.47
Rot. Bonds5

About 7-(3-formamidobutanoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid

7-(3-formamidobutanoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid (PubChem CID 143827436) has the molecular formula C13H15F3N4O4 and a molecular weight of 348.28 g/mol. Its IUPAC name is 7-(3-formamidobutanoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid.

Molecular Properties

Compound Name7-(3-formamidobutanoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid
PubChem CID143827436
Molecular FormulaC13H15F3N4O4
Molecular Weight348.28 g/mol
Exact Mass348.10
IUPAC Name7-(3-formamidobutanoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid
SMILESCC(CC(=O)N1CCn2c(C(F)(F)F)nc(C(=O)O)c2C1)NC=O
InChIInChI=1S/C13H15F3N4O4/c1-7(17-6-21)4-9(22)19-2-3-20-8(5-19)10(11(23)24)18-12(20)13(14,15)16/h6-7H,2-5H2,1H3,(H,17,21)(H,23,24)
InChIKeyUMCPPXSUKZJAFI-UHFFFAOYSA-N
XLogP0.47
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylic acid
CID 91231763
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
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
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
[(2R)-4-[1-(methylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid
CID 142705992
1-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-chloroethanone
CID 154879593
methyl 7-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[(2,4,5-trifluorophenyl)methyl]butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 174593400
propan-2-yl 7-[(3R)-3-(methylideneamino)-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 162556915
tert-butyl N-[(2R)-4-[1-[cyclopropylidene(hydroxy)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 89028191
tert-butyl N-[4-oxo-4-[1-(oxocarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 89028106
N-[7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]formamide
CID 75038466
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

Frequently Asked Questions

What is the IUPAC name of 7-(3-formamidobutanoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid?
The IUPAC name of 7-(3-formamidobutanoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid (CID 143827436) is 7-(3-formamidobutanoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid.
What is the SMILES notation for 7-(3-formamidobutanoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid?
The canonical SMILES for 7-(3-formamidobutanoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid is CC(CC(=O)N1CCn2c(C(F)(F)F)nc(C(=O)O)c2C1)NC=O.
What is the InChIKey of 7-(3-formamidobutanoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid?
The InChIKey is UMCPPXSUKZJAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O4/c1-7(17-6-21)4-9(22)19-2-3-20-8(5-19)10(11(23)24)18-12(20)13(14,15)16/h6-7H,2-5H2,1H3,(H,17,21)(H,23,24).
What are the key properties of 7-(3-formamidobutanoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid?
7-(3-formamidobutanoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid has a molecular weight of 348.28 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-formamidobutanoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid is sourced from PubChem (CID 143827436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).