potassium;2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;tert-butyl N-[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;1-methyl-3-(methylaminomethyl)pyrazole-5-carbonitrile;acetate;hydrochloride

C94H111Br2ClF3KN18O21 — CID 157049507

About potassium;2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;tert-butyl N-[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;1-methyl-3-(methylaminomethyl)pyrazole-5-carbonitrile;acetate;hydrochloride

potassium;2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;tert-butyl N-[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;1-methyl-3-(methylaminomethyl)pyrazole-5-carbonitrile;acetate;hydrochloride (PubChem CID 157049507) has the molecular formula C94H111Br2ClF3KN18O21 and a molecular weight of 2120.38 g/mol. Its IUPAC name is potassium;2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;tert-butyl N-[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;1-methyl-3-(methylaminomethyl)pyrazole-5-carbonitrile;acetate;hydrochloride.

Molecular Properties

• Compound Name: potassium;2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;tert-butyl N-[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;1-methyl-3-(methylaminomethyl)pyrazole-5-carbonitrile;acetate;hydrochloride
• PubChem CID: 157049507
• Molecular Formula: C94H111Br2ClF3KN18O21
• Molecular Weight: 2120.38 g/mol
• Exact Mass: 2116.58
• IUPAC Name: potassium;2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;tert-butyl N-[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;1-methyl-3-(methylaminomethyl)pyrazole-5-carbonitrile;acetate;hydrochloride
• SMILES: CC(=O)[O-].CNCc1cc(C#N)n(C)n1.C[C@@H](Oc1cc(Br)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1cc(F)ccc1C(=O)NCc1cc(C#N)n(C)n1.C[C@@H](Oc1cc(Br)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1cc(F)ccc1C(=O)O.C[C@H]1Oc2cc(cnc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21.Cl.[K+]
• InChI: InChI=1S/C31H35FN6O6.C30H34BrFN6O6.C24H28BrFN2O7.C7H10N4.C2H4O2.ClH.K/c1-17-21-13-19(32)10-11-20(21)27(39)36(8)16-22-25(23(14-33)37(9)35-22)18-12-24(42-17)26(34-15-18)38(28(40)43-30(2,3)4)29(41)44-31(5,6)7;1-17(23-12-19(32)9-10-22(23)26(39)35-16-20-13-21(14-33)37(8)36-20)42-24-11-18(31)15-34-25(24)38(27(40)43-29(2,3)4)28(41)44-30(5,6)7;1-13(17-11-15(26)8-9-16(17)20(29)30)33-18-10-14(25)12-27-19(18)28(21(31)34-23(2,3)4)22(32)35-24(5,6)7;1-9-5-6-3-7(4-8)11(2)10-6;1-2(3)4;;/h10-13,15,17H,16H2,1-9H3;9-13,15,17H,16H2,1-8H3,(H,35,39);8-13H,1-7H3,(H,29,30);3,9H,5H2,1-2H3;1H3,(H,3,4);1H;/q;;;;;;+1/p-1/t2*17-;13-;;;;/m111..../s1
• InChIKey: OVJFJYZVICVRGC-PZFAAWQPSA-M
• XLogP: 14.92
• TPSA: 497.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 15
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2120.38
LogP ≤ 5	14.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of potassium;2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;tert-butyl N-[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;1-methyl-3-(methylaminomethyl)pyrazole-5-carbonitrile;acetate;hydrochloride?

The IUPAC name of potassium;2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;tert-butyl N-[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;1-methyl-3-(methylaminomethyl)pyrazole-5-carbonitrile;acetate;hydrochloride (CID 157049507) is potassium;2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;tert-butyl N-[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;1-methyl-3-(methylaminomethyl)pyrazole-5-carbonitrile;acetate;hydrochloride.

What is the SMILES notation for potassium;2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;tert-butyl N-[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;1-methyl-3-(methylaminomethyl)pyrazole-5-carbonitrile;acetate;hydrochloride?

The canonical SMILES for potassium;2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;tert-butyl N-[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;1-methyl-3-(methylaminomethyl)pyrazole-5-carbonitrile;acetate;hydrochloride is CC(=O)[O-].CNCc1cc(C#N)n(C)n1.C[C@@H](Oc1cc(Br)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1cc(F)ccc1C(=O)NCc1cc(C#N)n(C)n1.C[C@@H](Oc1cc(Br)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1cc(F)ccc1C(=O)O.C[C@H]1Oc2cc(cnc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21.Cl.[K+].

What is the InChIKey of potassium;2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;tert-butyl N-[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;1-methyl-3-(methylaminomethyl)pyrazole-5-carbonitrile;acetate;hydrochloride?

The InChIKey is OVJFJYZVICVRGC-PZFAAWQPSA-M. The full InChI is InChI=1S/C31H35FN6O6.C30H34BrFN6O6.C24H28BrFN2O7.C7H10N4.C2H4O2.ClH.K/c1-17-21-13-19(32)10-11-20(21)27(39)36(8)16-22-25(23(14-33)37(9)35-22)18-12-24(42-17)26(34-15-18)38(28(40)43-30(2,3)4)29(41)44-31(5,6)7;1-17(23-12-19(32)9-10-22(23)26(39)35-16-20-13-21(14-33)37(8)36-20)42-24-11-18(31)15-34-25(24)38(27(40)43-29(2,3)4)28(41)44-30(5,6)7;1-13(17-11-15(26)8-9-16(17)20(29)30)33-18-10-14(25)12-27-19(18)28(21(31)34-23(2,3)4)22(32)35-24(5,6)7;1-9-5-6-3-7(4-8)11(2)10-6;1-2(3)4;;/h10-13,15,17H,16H2,1-9H3;9-13,15,17H,16H2,1-8H3,(H,35,39);8-13H,1-7H3,(H,29,30);3,9H,5H2,1-2H3;1H3,(H,3,4);1H;/q;;;;;;+1/p-1/t2*17-;13-;;;;/m111..../s1.

What are the key properties of potassium;2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;tert-butyl N-[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;1-methyl-3-(methylaminomethyl)pyrazole-5-carbonitrile;acetate;hydrochloride?

potassium;2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;tert-butyl N-[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;1-methyl-3-(methylaminomethyl)pyrazole-5-carbonitrile;acetate;hydrochloride has a molecular weight of 2120.38 g/mol, XLogP of 14.92, 15 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;2-[(1R)-1-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-bromo-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;tert-butyl N-[5-bromo-3-[(1R)-1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;1-methyl-3-(methylaminomethyl)pyrazole-5-carbonitrile;acetate;hydrochloride is sourced from PubChem (CID 157049507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).