2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-N-cyclopropyl-4-fluorobenzamide;(16R)-19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;3-[(cyclopropylamino)methyl]-1-methylpyrazole-5-carbonitrile

C65H63Br2F3IN21O5 — CID 157254641

About 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-N-cyclopropyl-4-fluorobenzamide;(16R)-19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;3-[(cyclopropylamino)methyl]-1-methylpyrazole-5-carbonitrile

2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-N-cyclopropyl-4-fluorobenzamide;(16R)-19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;3-[(cyclopropylamino)methyl]-1-methylpyrazole-5-carbonitrile (PubChem CID 157254641) has the molecular formula C65H63Br2F3IN21O5 and a molecular weight of 1562.07 g/mol. Its IUPAC name is 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-N-cyclopropyl-4-fluorobenzamide;(16R)-19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;3-[(cyclopropylamino)methyl]-1-methylpyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-N-cyclopropyl-4-fluorobenzamide;(16R)-19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;3-[(cyclopropylamino)methyl]-1-methylpyrazole-5-carbonitrile
• PubChem CID: 157254641
• Molecular Formula: C65H63Br2F3IN21O5
• Molecular Weight: 1562.07 g/mol
• Exact Mass: 1559.27
• IUPAC Name: 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-N-cyclopropyl-4-fluorobenzamide;(16R)-19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;3-[(cyclopropylamino)methyl]-1-methylpyrazole-5-carbonitrile
• SMILES: C[C@@H](Oc1nc(Br)cnc1N)c1cc(F)ccc1C(=O)N(Cc1cc(C#N)n(C)n1)C1CC1.C[C@@H](Oc1nc(Br)cnc1N)c1cc(F)ccc1I.C[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CN(C2CC2)C(=O)c2ccc(F)cc21.Cn1nc(CNC2CC2)cc1C#N
• InChI: InChI=1S/C22H21BrFN7O2.C22H20FN7O2.C12H10BrFIN3O.C9H12N4/c1-12(33-21-20(26)27-10-19(23)28-21)18-7-13(24)3-6-17(18)22(32)31(15-4-5-15)11-14-8-16(9-25)30(2)29-14;1-11-15-7-12(23)3-6-14(15)22(31)30(13-4-5-13)10-17-19(18(8-24)29(2)28-17)16-9-26-20(25)21(27-16)32-11;1-6(8-4-7(14)2-3-9(8)15)19-12-11(16)17-5-10(13)18-12;1-13-9(5-10)4-8(12-13)6-11-7-2-3-7/h3,6-8,10,12,15H,4-5,11H2,1-2H3,(H2,26,27);3,6-7,9,11,13H,4-5,10H2,1-2H3,(H2,25,26);2-6H,1H3,(H2,16,17);4,7,11H,2-3,6H2,1H3/t12-;11-;6-;/m111./s1
• InChIKey: AWTBEYNVZZSJLU-MIJDFXGUSA-N
• XLogP: 10.49
• TPSA: 360.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1562.07
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-N-cyclopropyl-4-fluorobenzamide;(16R)-19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;3-[(cyclopropylamino)methyl]-1-methylpyrazole-5-carbonitrile?

The IUPAC name of 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-N-cyclopropyl-4-fluorobenzamide;(16R)-19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;3-[(cyclopropylamino)methyl]-1-methylpyrazole-5-carbonitrile (CID 157254641) is 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-N-cyclopropyl-4-fluorobenzamide;(16R)-19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;3-[(cyclopropylamino)methyl]-1-methylpyrazole-5-carbonitrile.

What is the SMILES notation for 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-N-cyclopropyl-4-fluorobenzamide;(16R)-19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;3-[(cyclopropylamino)methyl]-1-methylpyrazole-5-carbonitrile?

The canonical SMILES for 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-N-cyclopropyl-4-fluorobenzamide;(16R)-19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;3-[(cyclopropylamino)methyl]-1-methylpyrazole-5-carbonitrile is C[C@@H](Oc1nc(Br)cnc1N)c1cc(F)ccc1C(=O)N(Cc1cc(C#N)n(C)n1)C1CC1.C[C@@H](Oc1nc(Br)cnc1N)c1cc(F)ccc1I.C[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CN(C2CC2)C(=O)c2ccc(F)cc21.Cn1nc(CNC2CC2)cc1C#N.

What is the InChIKey of 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-N-cyclopropyl-4-fluorobenzamide;(16R)-19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;3-[(cyclopropylamino)methyl]-1-methylpyrazole-5-carbonitrile?

The InChIKey is AWTBEYNVZZSJLU-MIJDFXGUSA-N. The full InChI is InChI=1S/C22H21BrFN7O2.C22H20FN7O2.C12H10BrFIN3O.C9H12N4/c1-12(33-21-20(26)27-10-19(23)28-21)18-7-13(24)3-6-17(18)22(32)31(15-4-5-15)11-14-8-16(9-25)30(2)29-14;1-11-15-7-12(23)3-6-14(15)22(31)30(13-4-5-13)10-17-19(18(8-24)29(2)28-17)16-9-26-20(25)21(27-16)32-11;1-6(8-4-7(14)2-3-9(8)15)19-12-11(16)17-5-10(13)18-12;1-13-9(5-10)4-8(12-13)6-11-7-2-3-7/h3,6-8,10,12,15H,4-5,11H2,1-2H3,(H2,26,27);3,6-7,9,11,13H,4-5,10H2,1-2H3,(H2,25,26);2-6H,1H3,(H2,16,17);4,7,11H,2-3,6H2,1H3/t12-;11-;6-;/m111./s1.

What are the key properties of 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-N-cyclopropyl-4-fluorobenzamide;(16R)-19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;3-[(cyclopropylamino)methyl]-1-methylpyrazole-5-carbonitrile?

2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-N-cyclopropyl-4-fluorobenzamide;(16R)-19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;3-[(cyclopropylamino)methyl]-1-methylpyrazole-5-carbonitrile has a molecular weight of 1562.07 g/mol, XLogP of 10.49, 14 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-N-cyclopropyl-4-fluorobenzamide;(16R)-19-amino-8-cyclopropyl-13-fluoro-4,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;3-[(cyclopropylamino)methyl]-1-methylpyrazole-5-carbonitrile is sourced from PubChem (CID 157254641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).