(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

C31H39F6N5O10 — CID 175758227

IUPAC(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
SMILESN[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(C(=O)OCCCCCN3CCOCC3)c2C1)Cc1cc(F)c(F)cc1F.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C27H33F6N5O4.C4H6O6/c28-19-15-21(30)20(29)13-17(19)12-18(34)14-23(39)37-5-6-38-22(16-37)24(35-26(38)27(31,32)33)25(40)42-9-3-1-2-4-36-7-10-41-11-8-36;5-1(3(7)8)2(6)4(9)10/h13,15,18H,1-12,14,16,34H2;1-2,5-6H,(H,7,8)(H,9,10)/t18-;1-,2-/m11/s1
InChIKeyOFQMBCZYXSSSHL-SUSMEMPZSA-N
MW755.67 g/mol
LogP1.16
Rot. Bonds14

About (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

(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 (PubChem CID 175758227) has the molecular formula C31H39F6N5O10 and a molecular weight of 755.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175758227
Molecular FormulaC31H39F6N5O10
Molecular Weight755.67 g/mol
Exact Mass755.26
IUPAC Name(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
SMILESN[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(C(=O)OCCCCCN3CCOCC3)c2C1)Cc1cc(F)c(F)cc1F.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C27H33F6N5O4.C4H6O6/c28-19-15-21(30)20(29)13-17(19)12-18(34)14-23(39)37-5-6-38-22(16-37)24(35-26(38)27(31,32)33)25(40)42-9-3-1-2-4-36-7-10-41-11-8-36;5-1(3(7)8)2(6)4(9)10/h13,15,18H,1-12,14,16,34H2;1-2,5-6H,(H,7,8)(H,9,10)/t18-;1-,2-/m11/s1
InChIKeyOFQMBCZYXSSSHL-SUSMEMPZSA-N
XLogP1.16
TPSA217.98 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.67
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
[(2R)-4-[1-(3-morpholin-4-ylpropoxycarbonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]azanium
CID 164595470
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
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;N,N-dimethylmethanamine
CID 46912677
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
(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
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
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]pyrazin-1-yl] methyl carbonate
CID 90309317

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(C(=O)OCCCCCN3CCOCC3)c2C1)Cc1cc(F)c(F)cc1F.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (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?
The InChIKey is OFQMBCZYXSSSHL-SUSMEMPZSA-N. The full InChI is InChI=1S/C27H33F6N5O4.C4H6O6/c28-19-15-21(30)20(29)13-17(19)12-18(34)14-23(39)37-5-6-38-22(16-37)24(35-26(38)27(31,32)33)25(40)42-9-3-1-2-4-36-7-10-41-11-8-36;5-1(3(7)8)2(6)4(9)10/h13,15,18H,1-12,14,16,34H2;1-2,5-6H,(H,7,8)(H,9,10)/t18-;1-,2-/m11/s1.
What are the key properties of (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?
(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 has a molecular weight of 755.67 g/mol, XLogP of 1.16, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175758227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).