(16R)-19-amino-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;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methyl 2-[(1R)-1-[3-amino-6-[3-(aminomethyl)-5-cyano-1-methylpyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[3-amino-6-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-cyano-1-methylpyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluorobenzoate

C99H108Br2F4N28O19 — CID 157240371

About (16R)-19-amino-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;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methyl 2-[(1R)-1-[3-amino-6-[3-(aminomethyl)-5-cyano-1-methylpyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[3-amino-6-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-cyano-1-methylpyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluorobenzoate

(16R)-19-amino-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;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methyl 2-[(1R)-1-[3-amino-6-[3-(aminomethyl)-5-cyano-1-methylpyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[3-amino-6-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-cyano-1-methylpyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluorobenzoate (PubChem CID 157240371) has the molecular formula C99H108Br2F4N28O19 and a molecular weight of 2229.93 g/mol. Its IUPAC name is (16R)-19-amino-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;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methyl 2-[(1R)-1-[3-amino-6-[3-(aminomethyl)-5-cyano-1-methylpyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[3-amino-6-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-cyano-1-methylpyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluorobenzoate.

Molecular Properties

• Compound Name: (16R)-19-amino-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;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methyl 2-[(1R)-1-[3-amino-6-[3-(aminomethyl)-5-cyano-1-methylpyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[3-amino-6-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-cyano-1-methylpyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluorobenzoate
• PubChem CID: 157240371
• Molecular Formula: C99H108Br2F4N28O19
• Molecular Weight: 2229.93 g/mol
• Exact Mass: 2226.66
• IUPAC Name: (16R)-19-amino-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;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methyl 2-[(1R)-1-[3-amino-6-[3-(aminomethyl)-5-cyano-1-methylpyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[3-amino-6-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-cyano-1-methylpyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluorobenzoate
• SMILES: COC(=O)c1ccc(F)cc1[C@@H](C)Oc1nc(-c2c(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn(C)c2C#N)cnc1N.COC(=O)c1ccc(F)cc1[C@@H](C)Oc1nc(-c2c(CN)nn(C)c2C#N)cnc1N.COC(=O)c1ccc(F)cc1[C@@H](C)Oc1nc(Br)cnc1N.C[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CNC(=O)c2ccc(F)cc21.Cn1nc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Br)c1C#N
• InChI: InChI=1S/C30H36FN7O7.C20H20FN7O3.C19H16FN7O2.C16H23BrN4O4.C14H13BrFN3O3/c1-16(19-12-17(31)10-11-18(19)26(39)42-9)43-25-24(33)34-14-20(35-25)23-21(36-37(8)22(23)13-32)15-38(27(40)44-29(2,3)4)28(41)45-30(5,6)7;1-10(13-6-11(21)4-5-12(13)20(29)30-3)31-19-18(24)25-9-15(26-19)17-14(7-22)27-28(2)16(17)8-23;1-9-12-5-10(20)3-4-11(12)18(28)24-8-14-16(15(6-21)27(2)26-14)13-7-23-17(22)19(25-13)29-9;1-15(2,3)24-13(22)21(14(23)25-16(4,5)6)9-10-12(17)11(8-18)20(7)19-10;1-7(22-13-12(17)18-6-11(15)19-13)10-5-8(16)3-4-9(10)14(20)21-2/h10-12,14,16H,15H2,1-9H3,(H2,33,34);4-6,9-10H,7,22H2,1-3H3,(H2,24,25);3-5,7,9H,8H2,1-2H3,(H2,22,23)(H,24,28);9H2,1-7H3;3-7H,1-2H3,(H2,17,18)/t16-;10-;9-;;7-/m111.1/s1
• InChIKey: AVDGCESQELBMKM-LESUNEIOSA-N
• XLogP: 15.39
• TPSA: 656.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 44
• Rotatable Bonds: 19
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2229.93
LogP ≤ 5	15.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (16R)-19-amino-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;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methyl 2-[(1R)-1-[3-amino-6-[3-(aminomethyl)-5-cyano-1-methylpyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[3-amino-6-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-cyano-1-methylpyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluorobenzoate?

The IUPAC name of (16R)-19-amino-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;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methyl 2-[(1R)-1-[3-amino-6-[3-(aminomethyl)-5-cyano-1-methylpyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[3-amino-6-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-cyano-1-methylpyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluorobenzoate (CID 157240371) is (16R)-19-amino-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;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methyl 2-[(1R)-1-[3-amino-6-[3-(aminomethyl)-5-cyano-1-methylpyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[3-amino-6-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-cyano-1-methylpyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluorobenzoate.

What is the SMILES notation for (16R)-19-amino-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;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methyl 2-[(1R)-1-[3-amino-6-[3-(aminomethyl)-5-cyano-1-methylpyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[3-amino-6-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-cyano-1-methylpyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluorobenzoate?

The canonical SMILES for (16R)-19-amino-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;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methyl 2-[(1R)-1-[3-amino-6-[3-(aminomethyl)-5-cyano-1-methylpyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[3-amino-6-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-cyano-1-methylpyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluorobenzoate is COC(=O)c1ccc(F)cc1[C@@H](C)Oc1nc(-c2c(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn(C)c2C#N)cnc1N.COC(=O)c1ccc(F)cc1[C@@H](C)Oc1nc(-c2c(CN)nn(C)c2C#N)cnc1N.COC(=O)c1ccc(F)cc1[C@@H](C)Oc1nc(Br)cnc1N.C[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)CNC(=O)c2ccc(F)cc21.Cn1nc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Br)c1C#N.

What is the InChIKey of (16R)-19-amino-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;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methyl 2-[(1R)-1-[3-amino-6-[3-(aminomethyl)-5-cyano-1-methylpyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[3-amino-6-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-cyano-1-methylpyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluorobenzoate?

The InChIKey is AVDGCESQELBMKM-LESUNEIOSA-N. The full InChI is InChI=1S/C30H36FN7O7.C20H20FN7O3.C19H16FN7O2.C16H23BrN4O4.C14H13BrFN3O3/c1-16(19-12-17(31)10-11-18(19)26(39)42-9)43-25-24(33)34-14-20(35-25)23-21(36-37(8)22(23)13-32)15-38(27(40)44-29(2,3)4)28(41)45-30(5,6)7;1-10(13-6-11(21)4-5-12(13)20(29)30-3)31-19-18(24)25-9-15(26-19)17-14(7-22)27-28(2)16(17)8-23;1-9-12-5-10(20)3-4-11(12)18(28)24-8-14-16(15(6-21)27(2)26-14)13-7-23-17(22)19(25-13)29-9;1-15(2,3)24-13(22)21(14(23)25-16(4,5)6)9-10-12(17)11(8-18)20(7)19-10;1-7(22-13-12(17)18-6-11(15)19-13)10-5-8(16)3-4-9(10)14(20)21-2/h10-12,14,16H,15H2,1-9H3,(H2,33,34);4-6,9-10H,7,22H2,1-3H3,(H2,24,25);3-5,7,9H,8H2,1-2H3,(H2,22,23)(H,24,28);9H2,1-7H3;3-7H,1-2H3,(H2,17,18)/t16-;10-;9-;;7-/m111.1/s1.

What are the key properties of (16R)-19-amino-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;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methyl 2-[(1R)-1-[3-amino-6-[3-(aminomethyl)-5-cyano-1-methylpyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[3-amino-6-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-cyano-1-methylpyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluorobenzoate?

(16R)-19-amino-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;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methyl 2-[(1R)-1-[3-amino-6-[3-(aminomethyl)-5-cyano-1-methylpyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[3-amino-6-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-cyano-1-methylpyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluorobenzoate has a molecular weight of 2229.93 g/mol, XLogP of 15.39, 19 rotatable bonds, 6 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for (16R)-19-amino-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;tert-butyl N-[(4-bromo-5-cyano-1-methylpyrazol-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methyl 2-[(1R)-1-[3-amino-6-[3-(aminomethyl)-5-cyano-1-methylpyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[3-amino-6-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-cyano-1-methylpyrazol-4-yl]pyrazin-2-yl]oxyethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluorobenzoate is sourced from PubChem (CID 157240371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).