7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid

C29H34F6N6O8 — CID 175758118

IUPAC7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCN1CC2(CC(NC(=O)c3nc(C(F)(F)F)n4c3CN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC4)C2)C1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C25H28F6N6O2.C4H6O6/c1-35-11-24(12-35)8-15(9-24)33-22(39)21-19-10-36(2-3-37(19)23(34-21)25(29,30)31)20(38)6-14(32)4-13-5-17(27)18(28)7-16(13)26;5-1(3(7)8)2(6)4(9)10/h5,7,14-15H,2-4,6,8-12,32H2,1H3,(H,33,39);1-2,5-6H,(H,7,8)(H,9,10)/t14-;1-,2-/m11/s1
InChIKeyJPQHUMLKKNDURE-UJHLBYSISA-N
MW708.61 g/mol
LogP0.32
Rot. Bonds9

About 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid

7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 175758118) has the molecular formula C29H34F6N6O8 and a molecular weight of 708.61 g/mol. Its IUPAC name is 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID175758118
Molecular FormulaC29H34F6N6O8
Molecular Weight708.61 g/mol
Exact Mass708.23
IUPAC Name7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCN1CC2(CC(NC(=O)c3nc(C(F)(F)F)n4c3CN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC4)C2)C1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C25H28F6N6O2.C4H6O6/c1-35-11-24(12-35)8-15(9-24)33-22(39)21-19-10-36(2-3-37(19)23(34-21)25(29,30)31)20(38)6-14(32)4-13-5-17(27)18(28)7-16(13)26;5-1(3(7)8)2(6)4(9)10/h5,7,14-15H,2-4,6,8-12,32H2,1H3,(H,33,39);1-2,5-6H,(H,7,8)(H,9,10)/t14-;1-,2-/m11/s1
InChIKeyJPQHUMLKKNDURE-UJHLBYSISA-N
XLogP0.32
TPSA211.55 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.61
LogP ≤ 50.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid with MolForge

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Related Compounds

[(2R)-4-[1-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-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 170338813
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
(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
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
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
(2R,3R)-2,3-dihydroxybutanedioic acid;5-morpholin-4-ylpentyl 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 175758227
(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
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
7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-pyridin-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;dihydrochloride
CID 86646920
7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-pyridin-3-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 91346379
[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

Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 175758118) is 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid is CN1CC2(CC(NC(=O)c3nc(C(F)(F)F)n4c3CN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC4)C2)C1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is JPQHUMLKKNDURE-UJHLBYSISA-N. The full InChI is InChI=1S/C25H28F6N6O2.C4H6O6/c1-35-11-24(12-35)8-15(9-24)33-22(39)21-19-10-36(2-3-37(19)23(34-21)25(29,30)31)20(38)6-14(32)4-13-5-17(27)18(28)7-16(13)26;5-1(3(7)8)2(6)4(9)10/h5,7,14-15H,2-4,6,8-12,32H2,1H3,(H,33,39);1-2,5-6H,(H,7,8)(H,9,10)/t14-;1-,2-/m11/s1.
What are the key properties of 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 708.61 g/mol, XLogP of 0.32, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 175758118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).