2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-N-[(5-cyano-1-propan-2-ylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide;(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-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-(methylaminomethyl)-1-propan-2-ylpyrazole-5-carbonitrile

C65H69Br2F3IN21O5 — CID 157498440

About 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-N-[(5-cyano-1-propan-2-ylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide;(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-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-(methylaminomethyl)-1-propan-2-ylpyrazole-5-carbonitrile

2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-N-[(5-cyano-1-propan-2-ylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide;(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-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-(methylaminomethyl)-1-propan-2-ylpyrazole-5-carbonitrile (PubChem CID 157498440) has the molecular formula C65H69Br2F3IN21O5 and a molecular weight of 1568.11 g/mol. Its IUPAC name is 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-N-[(5-cyano-1-propan-2-ylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide;(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-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-(methylaminomethyl)-1-propan-2-ylpyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-N-[(5-cyano-1-propan-2-ylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide;(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-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-(methylaminomethyl)-1-propan-2-ylpyrazole-5-carbonitrile
• PubChem CID: 157498440
• Molecular Formula: C65H69Br2F3IN21O5
• Molecular Weight: 1568.11 g/mol
• Exact Mass: 1565.32
• IUPAC Name: 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-N-[(5-cyano-1-propan-2-ylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide;(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-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-(methylaminomethyl)-1-propan-2-ylpyrazole-5-carbonitrile
• SMILES: CC(C)n1nc(CN(C)C(=O)c2ccc(F)cc2[C@@H](C)Oc2nc(Br)cnc2N)cc1C#N.CC(C)n1nc2c(c1C#N)-c1cnc(N)c(n1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2.CNCc1cc(C#N)n(C(C)C)n1.C[C@@H](Oc1nc(Br)cnc1N)c1cc(F)ccc1I
• InChI: InChI=1S/C22H23BrFN7O2.C22H22FN7O2.C12H10BrFIN3O.C9H14N4/c1-12(2)31-16(9-25)8-15(29-31)11-30(4)22(32)17-6-5-14(24)7-18(17)13(3)33-21-20(26)27-10-19(23)28-21;1-11(2)30-18(8-24)19-16-9-26-20(25)21(27-16)32-12(3)15-7-13(23)5-6-14(15)22(31)29(4)10-17(19)28-30;1-6(8-4-7(14)2-3-9(8)15)19-12-11(16)17-5-10(13)18-12;1-7(2)13-9(5-10)4-8(12-13)6-11-3/h5-8,10,12-13H,11H2,1-4H3,(H2,26,27);5-7,9,11-12H,10H2,1-4H3,(H2,25,26);2-6H,1H3,(H2,16,17);4,7,11H,6H2,1-3H3/t13-;12-;6-;/m111./s1
• InChIKey: BYCQCRCFBATGIJ-DJTJXMJISA-N
• XLogP: 12.02
• 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	1568.11
LogP ≤ 5	12.02
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-propan-2-ylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide;(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-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-(methylaminomethyl)-1-propan-2-ylpyrazole-5-carbonitrile?

The IUPAC name of 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-N-[(5-cyano-1-propan-2-ylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide;(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-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-(methylaminomethyl)-1-propan-2-ylpyrazole-5-carbonitrile (CID 157498440) is 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-N-[(5-cyano-1-propan-2-ylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide;(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-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-(methylaminomethyl)-1-propan-2-ylpyrazole-5-carbonitrile.

What is the SMILES notation for 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-N-[(5-cyano-1-propan-2-ylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide;(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-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-(methylaminomethyl)-1-propan-2-ylpyrazole-5-carbonitrile?

The canonical SMILES for 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-N-[(5-cyano-1-propan-2-ylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide;(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-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-(methylaminomethyl)-1-propan-2-ylpyrazole-5-carbonitrile is CC(C)n1nc(CN(C)C(=O)c2ccc(F)cc2[C@@H](C)Oc2nc(Br)cnc2N)cc1C#N.CC(C)n1nc2c(c1C#N)-c1cnc(N)c(n1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2.CNCc1cc(C#N)n(C(C)C)n1.C[C@@H](Oc1nc(Br)cnc1N)c1cc(F)ccc1I.

What is the InChIKey of 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-N-[(5-cyano-1-propan-2-ylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide;(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-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-(methylaminomethyl)-1-propan-2-ylpyrazole-5-carbonitrile?

The InChIKey is BYCQCRCFBATGIJ-DJTJXMJISA-N. The full InChI is InChI=1S/C22H23BrFN7O2.C22H22FN7O2.C12H10BrFIN3O.C9H14N4/c1-12(2)31-16(9-25)8-15(29-31)11-30(4)22(32)17-6-5-14(24)7-18(17)13(3)33-21-20(26)27-10-19(23)28-21;1-11(2)30-18(8-24)19-16-9-26-20(25)21(27-16)32-12(3)15-7-13(23)5-6-14(15)22(31)29(4)10-17(19)28-30;1-6(8-4-7(14)2-3-9(8)15)19-12-11(16)17-5-10(13)18-12;1-7(2)13-9(5-10)4-8(12-13)6-11-3/h5-8,10,12-13H,11H2,1-4H3,(H2,26,27);5-7,9,11-12H,10H2,1-4H3,(H2,25,26);2-6H,1H3,(H2,16,17);4,7,11H,6H2,1-3H3/t13-;12-;6-;/m111./s1.

What are the key properties of 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-N-[(5-cyano-1-propan-2-ylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide;(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-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-(methylaminomethyl)-1-propan-2-ylpyrazole-5-carbonitrile?

2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-N-[(5-cyano-1-propan-2-ylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide;(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-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-(methylaminomethyl)-1-propan-2-ylpyrazole-5-carbonitrile has a molecular weight of 1568.11 g/mol, XLogP of 12.02, 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-propan-2-ylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide;(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-propan-2-yl-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-(methylaminomethyl)-1-propan-2-ylpyrazole-5-carbonitrile is sourced from PubChem (CID 157498440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).