5-amino-2-fluorobenzonitrile;7-O-tert-butyl 1-O-methyl 6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate;tert-butyl 1-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;N-(3-cyano-4-fluorophenyl)-1-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl)butan-1-one

C87H95F18N21O14 — CID 160716475

About 5-amino-2-fluorobenzonitrile;7-O-tert-butyl 1-O-methyl 6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate;tert-butyl 1-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;N-(3-cyano-4-fluorophenyl)-1-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl)butan-1-one

5-amino-2-fluorobenzonitrile;7-O-tert-butyl 1-O-methyl 6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate;tert-butyl 1-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;N-(3-cyano-4-fluorophenyl)-1-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl)butan-1-one (PubChem CID 160716475) has the molecular formula C87H95F18N21O14 and a molecular weight of 2000.81 g/mol. Its IUPAC name is 5-amino-2-fluorobenzonitrile;7-O-tert-butyl 1-O-methyl 6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate;tert-butyl 1-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;N-(3-cyano-4-fluorophenyl)-1-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl)butan-1-one.

Molecular Properties

• Compound Name: 5-amino-2-fluorobenzonitrile;7-O-tert-butyl 1-O-methyl 6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate;tert-butyl 1-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;N-(3-cyano-4-fluorophenyl)-1-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl)butan-1-one
• PubChem CID: 160716475
• Molecular Formula: C87H95F18N21O14
• Molecular Weight: 2000.81 g/mol
• Exact Mass: 1999.71
• IUPAC Name: 5-amino-2-fluorobenzonitrile;7-O-tert-butyl 1-O-methyl 6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate;tert-butyl 1-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;N-(3-cyano-4-fluorophenyl)-1-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl)butan-1-one
• SMILES: COC(=O)c1ncn2c1CN(C(=O)OC(C)(C)C)CC2.C[C@@H](CC(=O)c1cnn2c1CN(C(=O)Nc1ccc(F)c(C#N)c1)CC2)C(F)(F)F.C[C@@H](CC(=O)c1ncn2c1CN(C(=O)Nc1ccc(F)c(C#N)c1)CC2)C(F)(F)F.C[C@@H](CC(=O)c1ncn2c1CN(C(=O)OC(C)(C)C)CC2)C(F)(F)F.C[C@@H](CC(=O)c1ncn2c1CNCC2)C(F)(F)F.N#Cc1cc(N)ccc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/2C19H17F4N5O2.C16H22F3N3O3.C13H19N3O4.C11H14F3N3O.C7H5FN2.C2HF3O2/c1-11(19(21,22)23)6-17(29)14-9-25-28-5-4-27(10-16(14)28)18(30)26-13-2-3-15(20)12(7-13)8-24;1-11(19(21,22)23)6-16(29)17-15-9-27(4-5-28(15)10-25-17)18(30)26-13-2-3-14(20)12(7-13)8-24;1-10(16(17,18)19)7-12(23)13-11-8-21(5-6-22(11)9-20-13)14(24)25-15(2,3)4;1-13(2,3)20-12(18)15-5-6-16-8-14-10(9(16)7-15)11(17)19-4;1-7(11(12,13)14)4-9(18)10-8-5-15-2-3-17(8)6-16-10;8-7-2-1-6(10)3-5(7)4-9;3-2(4,5)1(6)7/h2-3,7,9,11H,4-6,10H2,1H3,(H,26,30);2-3,7,10-11H,4-6,9H2,1H3,(H,26,30);9-10H,5-8H2,1-4H3;8H,5-7H2,1-4H3;6-7,15H,2-5H2,1H3;1-3H,10H2;(H,6,7)/t2*11-;10-;;7-;;/m000.0../s1
• InChIKey: JKNZSSOBXPQLAG-CGDUDTJTSA-N
• XLogP: 15.92
• TPSA: 454.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 15
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2000.81
LogP ≤ 5	15.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluorobenzonitrile;7-O-tert-butyl 1-O-methyl 6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate;tert-butyl 1-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;N-(3-cyano-4-fluorophenyl)-1-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl)butan-1-one?

The IUPAC name of 5-amino-2-fluorobenzonitrile;7-O-tert-butyl 1-O-methyl 6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate;tert-butyl 1-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;N-(3-cyano-4-fluorophenyl)-1-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl)butan-1-one (CID 160716475) is 5-amino-2-fluorobenzonitrile;7-O-tert-butyl 1-O-methyl 6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate;tert-butyl 1-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;N-(3-cyano-4-fluorophenyl)-1-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl)butan-1-one.

What is the SMILES notation for 5-amino-2-fluorobenzonitrile;7-O-tert-butyl 1-O-methyl 6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate;tert-butyl 1-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;N-(3-cyano-4-fluorophenyl)-1-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl)butan-1-one?

The canonical SMILES for 5-amino-2-fluorobenzonitrile;7-O-tert-butyl 1-O-methyl 6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate;tert-butyl 1-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;N-(3-cyano-4-fluorophenyl)-1-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl)butan-1-one is COC(=O)c1ncn2c1CN(C(=O)OC(C)(C)C)CC2.C[C@@H](CC(=O)c1cnn2c1CN(C(=O)Nc1ccc(F)c(C#N)c1)CC2)C(F)(F)F.C[C@@H](CC(=O)c1ncn2c1CN(C(=O)Nc1ccc(F)c(C#N)c1)CC2)C(F)(F)F.C[C@@H](CC(=O)c1ncn2c1CN(C(=O)OC(C)(C)C)CC2)C(F)(F)F.C[C@@H](CC(=O)c1ncn2c1CNCC2)C(F)(F)F.N#Cc1cc(N)ccc1F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-amino-2-fluorobenzonitrile;7-O-tert-butyl 1-O-methyl 6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate;tert-butyl 1-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;N-(3-cyano-4-fluorophenyl)-1-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl)butan-1-one?

The InChIKey is JKNZSSOBXPQLAG-CGDUDTJTSA-N. The full InChI is InChI=1S/2C19H17F4N5O2.C16H22F3N3O3.C13H19N3O4.C11H14F3N3O.C7H5FN2.C2HF3O2/c1-11(19(21,22)23)6-17(29)14-9-25-28-5-4-27(10-16(14)28)18(30)26-13-2-3-15(20)12(7-13)8-24;1-11(19(21,22)23)6-16(29)17-15-9-27(4-5-28(15)10-25-17)18(30)26-13-2-3-14(20)12(7-13)8-24;1-10(16(17,18)19)7-12(23)13-11-8-21(5-6-22(11)9-20-13)14(24)25-15(2,3)4;1-13(2,3)20-12(18)15-5-6-16-8-14-10(9(16)7-15)11(17)19-4;1-7(11(12,13)14)4-9(18)10-8-5-15-2-3-17(8)6-16-10;8-7-2-1-6(10)3-5(7)4-9;3-2(4,5)1(6)7/h2-3,7,9,11H,4-6,10H2,1H3,(H,26,30);2-3,7,10-11H,4-6,9H2,1H3,(H,26,30);9-10H,5-8H2,1-4H3;8H,5-7H2,1-4H3;6-7,15H,2-5H2,1H3;1-3H,10H2;(H,6,7)/t2*11-;10-;;7-;;/m000.0../s1.

What are the key properties of 5-amino-2-fluorobenzonitrile;7-O-tert-butyl 1-O-methyl 6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate;tert-butyl 1-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;N-(3-cyano-4-fluorophenyl)-1-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl)butan-1-one?

5-amino-2-fluorobenzonitrile;7-O-tert-butyl 1-O-methyl 6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate;tert-butyl 1-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;N-(3-cyano-4-fluorophenyl)-1-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl)butan-1-one has a molecular weight of 2000.81 g/mol, XLogP of 15.92, 15 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-fluorobenzonitrile;7-O-tert-butyl 1-O-methyl 6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate;tert-butyl 1-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;N-(3-cyano-4-fluorophenyl)-1-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl)butan-1-one is sourced from PubChem (CID 160716475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).