bis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide);tert-butyl N-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;7-[(3R)-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

C88H95F24N19O13 — CID 158496815

IUPACbis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide);tert-butyl N-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;7-[(3R)-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
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(C(=O)O)c2C1)Cc1cc(F)c(F)cc1F.CCNC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C)CC2.CCNC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2.CCNC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2
InChIInChI=1S/C25H29F6N5O4.C23H24F6N4O5.2C20H21F6N5O2/c1-5-32-21(38)20-18-12-35(6-7-36(18)22(34-20)25(29,30)31)19(37)10-14(33-23(39)40-24(2,3)4)8-13-9-16(27)17(28)11-15(13)26;1-22(2,3)38-21(37)30-12(6-11-7-14(25)15(26)9-13(11)24)8-17(34)32-4-5-33-16(10-32)18(19(35)36)31-20(33)23(27,28)29;2*1-2-28-18(33)17-15-9-30(3-4-31(15)19(29-17)20(24,25)26)16(32)7-11(27)5-10-6-13(22)14(23)8-12(10)21/h9,11,14H,5-8,10,12H2,1-4H3,(H,32,38)(H,33,39);7,9,12H,4-6,8,10H2,1-3H3,(H,30,37)(H,35,36);2*6,8,11H,2-5,7,9,27H2,1H3,(H,28,33)/t14-;12-;2*11-/m1111/s1
InChIKeyHJJWNQPPDWQRIP-WYQAZYFHSA-N
MW2082.80 g/mol
LogP12.57
Rot. Bonds25

About bis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide);tert-butyl N-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;7-[(3R)-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

bis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide);tert-butyl N-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;7-[(3R)-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 (PubChem CID 158496815) has the molecular formula C88H95F24N19O13 and a molecular weight of 2082.80 g/mol. Its IUPAC name is bis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide);tert-butyl N-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;7-[(3R)-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.

Molecular Properties

Compound Namebis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide);tert-butyl N-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;7-[(3R)-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
PubChem CID158496815
Molecular FormulaC88H95F24N19O13
Molecular Weight2082.80 g/mol
Exact Mass2081.70
IUPAC Namebis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide);tert-butyl N-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;7-[(3R)-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
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(C(=O)O)c2C1)Cc1cc(F)c(F)cc1F.CCNC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C)CC2.CCNC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2.CCNC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2
InChIInChI=1S/C25H29F6N5O4.C23H24F6N4O5.2C20H21F6N5O2/c1-5-32-21(38)20-18-12-35(6-7-36(18)22(34-20)25(29,30)31)19(37)10-14(33-23(39)40-24(2,3)4)8-13-9-16(27)17(28)11-15(13)26;1-22(2,3)38-21(37)30-12(6-11-7-14(25)15(26)9-13(11)24)8-17(34)32-4-5-33-16(10-32)18(19(35)36)31-20(33)23(27,28)29;2*1-2-28-18(33)17-15-9-30(3-4-31(15)19(29-17)20(24,25)26)16(32)7-11(27)5-10-6-13(22)14(23)8-12(10)21/h9,11,14H,5-8,10,12H2,1-4H3,(H,32,38)(H,33,39);7,9,12H,4-6,8,10H2,1-3H3,(H,30,37)(H,35,36);2*6,8,11H,2-5,7,9,27H2,1H3,(H,28,33)/t14-;12-;2*11-/m1111/s1
InChIKeyHJJWNQPPDWQRIP-WYQAZYFHSA-N
XLogP12.57
TPSA405.82 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002082.80
LogP ≤ 512.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze bis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide);tert-butyl N-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;7-[(3R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide);tert-butyl N-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;7-[(3R)-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?
The IUPAC name of bis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide);tert-butyl N-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;7-[(3R)-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 (CID 158496815) is bis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide);tert-butyl N-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;7-[(3R)-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.
What is the SMILES notation for bis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide);tert-butyl N-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;7-[(3R)-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?
The canonical SMILES for bis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide);tert-butyl N-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;7-[(3R)-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 is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(C(=O)O)c2C1)Cc1cc(F)c(F)cc1F.CCNC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C)CC2.CCNC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2.CCNC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2.
What is the InChIKey of bis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide);tert-butyl N-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;7-[(3R)-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?
The InChIKey is HJJWNQPPDWQRIP-WYQAZYFHSA-N. The full InChI is InChI=1S/C25H29F6N5O4.C23H24F6N4O5.2C20H21F6N5O2/c1-5-32-21(38)20-18-12-35(6-7-36(18)22(34-20)25(29,30)31)19(37)10-14(33-23(39)40-24(2,3)4)8-13-9-16(27)17(28)11-15(13)26;1-22(2,3)38-21(37)30-12(6-11-7-14(25)15(26)9-13(11)24)8-17(34)32-4-5-33-16(10-32)18(19(35)36)31-20(33)23(27,28)29;2*1-2-28-18(33)17-15-9-30(3-4-31(15)19(29-17)20(24,25)26)16(32)7-11(27)5-10-6-13(22)14(23)8-12(10)21/h9,11,14H,5-8,10,12H2,1-4H3,(H,32,38)(H,33,39);7,9,12H,4-6,8,10H2,1-3H3,(H,30,37)(H,35,36);2*6,8,11H,2-5,7,9,27H2,1H3,(H,28,33)/t14-;12-;2*11-/m1111/s1.
What are the key properties of bis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide);tert-butyl N-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;7-[(3R)-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?
bis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide);tert-butyl N-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;7-[(3R)-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 has a molecular weight of 2082.80 g/mol, XLogP of 12.57, 25 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide);tert-butyl N-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;7-[(3R)-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 is sourced from PubChem (CID 158496815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).