potassium;S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;(16R)-19-amino-13-fluoro-4,16-dimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-8-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;S-[[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(hydroxymethyl)phenyl]ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;amino 2,4,6-trimethylbenzenesulfonate;methanesulfonyl chloride;hydroxide

C96H102ClF4KN22O14S6 — CID 157326567

About potassium;S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;(16R)-19-amino-13-fluoro-4,16-dimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-8-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;S-[[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(hydroxymethyl)phenyl]ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;amino 2,4,6-trimethylbenzenesulfonate;methanesulfonyl chloride;hydroxide

potassium;S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;(16R)-19-amino-13-fluoro-4,16-dimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-8-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;S-[[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(hydroxymethyl)phenyl]ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;amino 2,4,6-trimethylbenzenesulfonate;methanesulfonyl chloride;hydroxide (PubChem CID 157326567) has the molecular formula C96H102ClF4KN22O14S6 and a molecular weight of 2130.96 g/mol. Its IUPAC name is potassium;S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;(16R)-19-amino-13-fluoro-4,16-dimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-8-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;S-[[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(hydroxymethyl)phenyl]ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;amino 2,4,6-trimethylbenzenesulfonate;methanesulfonyl chloride;hydroxide.

Molecular Properties

• Compound Name: potassium;S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;(16R)-19-amino-13-fluoro-4,16-dimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-8-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;S-[[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(hydroxymethyl)phenyl]ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;amino 2,4,6-trimethylbenzenesulfonate;methanesulfonyl chloride;hydroxide
• PubChem CID: 157326567
• Molecular Formula: C96H102ClF4KN22O14S6
• Molecular Weight: 2130.96 g/mol
• Exact Mass: 2128.55
• IUPAC Name: potassium;S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;(16R)-19-amino-13-fluoro-4,16-dimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-8-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;S-[[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(hydroxymethyl)phenyl]ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;amino 2,4,6-trimethylbenzenesulfonate;methanesulfonyl chloride;hydroxide
• SMILES: CC(=O)SCc1nn(C)c(C#N)c1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2CO)c1.CCc1ccc(F)cc1[C@@H](C)Oc1cc(-c2c(CSC(C)=O)nn(C)c2C#N)cnc1N.CN=S1(=O)Cc2ccc(F)cc2[C@@H](C)Oc2cc(cnc2N)-c2c(nn(C)c2C#N)C1.CS(=O)(=O)Cl.C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CSCc2ccc(F)cc21.Cc1cc(C)c(S(=O)(=O)ON)c(C)c1.[K+].[OH-]
• InChI: InChI=1S/C23H24FN5O2S.C22H22FN5O3S.C21H21FN6O2S.C20H18FN5OS.C9H13NO3S.CH3ClO2S.K.H2O/c1-5-15-6-7-17(24)9-18(15)13(2)31-21-8-16(11-27-23(21)26)22-19(12-32-14(3)30)28-29(4)20(22)10-25;1-12(17-7-16(23)5-4-14(17)10-29)31-20-6-15(9-26-22(20)25)21-18(11-32-13(2)30)27-28(3)19(21)8-24;1-12-16-7-15(22)5-4-13(16)10-31(29,25-2)11-17-20(18(8-23)28(3)27-17)14-6-19(30-12)21(24)26-9-14;1-11-15-6-14(21)4-3-12(15)9-28-10-16-19(17(7-22)26(2)25-16)13-5-18(27-11)20(23)24-8-13;1-6-4-7(2)9(8(3)5-6)14(11,12)13-10;1-5(2,3)4;;/h6-9,11,13H,5,12H2,1-4H3,(H2,26,27);4-7,9,12,29H,10-11H2,1-3H3,(H2,25,26);4-7,9,12H,10-11H2,1-3H3,(H2,24,26);3-6,8,11H,9-10H2,1-2H3,(H2,23,24);4-5H,10H2,1-3H3;1H3;;1H2/q;;;;;;+1;/p-1/t13-;12-;12-,31?;11-;;;;/m1111..../s1
• InChIKey: BEUIWWGALMOJDY-LQPBBRPFSA-M
• XLogP: 13.54
• TPSA: 576.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 39
• Rotatable Bonds: 16
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2130.96
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;(16R)-19-amino-13-fluoro-4,16-dimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-8-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;S-[[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(hydroxymethyl)phenyl]ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;amino 2,4,6-trimethylbenzenesulfonate;methanesulfonyl chloride;hydroxide?

The IUPAC name of potassium;S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;(16R)-19-amino-13-fluoro-4,16-dimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-8-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;S-[[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(hydroxymethyl)phenyl]ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;amino 2,4,6-trimethylbenzenesulfonate;methanesulfonyl chloride;hydroxide (CID 157326567) is potassium;S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;(16R)-19-amino-13-fluoro-4,16-dimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-8-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;S-[[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(hydroxymethyl)phenyl]ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;amino 2,4,6-trimethylbenzenesulfonate;methanesulfonyl chloride;hydroxide.

What is the SMILES notation for potassium;S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;(16R)-19-amino-13-fluoro-4,16-dimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-8-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;S-[[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(hydroxymethyl)phenyl]ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;amino 2,4,6-trimethylbenzenesulfonate;methanesulfonyl chloride;hydroxide?

The canonical SMILES for potassium;S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;(16R)-19-amino-13-fluoro-4,16-dimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-8-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;S-[[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(hydroxymethyl)phenyl]ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;amino 2,4,6-trimethylbenzenesulfonate;methanesulfonyl chloride;hydroxide is CC(=O)SCc1nn(C)c(C#N)c1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2CO)c1.CCc1ccc(F)cc1[C@@H](C)Oc1cc(-c2c(CSC(C)=O)nn(C)c2C#N)cnc1N.CN=S1(=O)Cc2ccc(F)cc2[C@@H](C)Oc2cc(cnc2N)-c2c(nn(C)c2C#N)C1.CS(=O)(=O)Cl.C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CSCc2ccc(F)cc21.Cc1cc(C)c(S(=O)(=O)ON)c(C)c1.[K+].[OH-].

What is the InChIKey of potassium;S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;(16R)-19-amino-13-fluoro-4,16-dimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-8-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;S-[[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(hydroxymethyl)phenyl]ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;amino 2,4,6-trimethylbenzenesulfonate;methanesulfonyl chloride;hydroxide?

The InChIKey is BEUIWWGALMOJDY-LQPBBRPFSA-M. The full InChI is InChI=1S/C23H24FN5O2S.C22H22FN5O3S.C21H21FN6O2S.C20H18FN5OS.C9H13NO3S.CH3ClO2S.K.H2O/c1-5-15-6-7-17(24)9-18(15)13(2)31-21-8-16(11-27-23(21)26)22-19(12-32-14(3)30)28-29(4)20(22)10-25;1-12(17-7-16(23)5-4-14(17)10-29)31-20-6-15(9-26-22(20)25)21-18(11-32-13(2)30)27-28(3)19(21)8-24;1-12-16-7-15(22)5-4-13(16)10-31(29,25-2)11-17-20(18(8-23)28(3)27-17)14-6-19(30-12)21(24)26-9-14;1-11-15-6-14(21)4-3-12(15)9-28-10-16-19(17(7-22)26(2)25-16)13-5-18(27-11)20(23)24-8-13;1-6-4-7(2)9(8(3)5-6)14(11,12)13-10;1-5(2,3)4;;/h6-9,11,13H,5,12H2,1-4H3,(H2,26,27);4-7,9,12,29H,10-11H2,1-3H3,(H2,25,26);4-7,9,12H,10-11H2,1-3H3,(H2,24,26);3-6,8,11H,9-10H2,1-2H3,(H2,23,24);4-5H,10H2,1-3H3;1H3;;1H2/q;;;;;;+1;/p-1/t13-;12-;12-,31?;11-;;;;/m1111..../s1.

What are the key properties of potassium;S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;(16R)-19-amino-13-fluoro-4,16-dimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-8-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;S-[[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(hydroxymethyl)phenyl]ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;amino 2,4,6-trimethylbenzenesulfonate;methanesulfonyl chloride;hydroxide?

potassium;S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;(16R)-19-amino-13-fluoro-4,16-dimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-8-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;S-[[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(hydroxymethyl)phenyl]ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;amino 2,4,6-trimethylbenzenesulfonate;methanesulfonyl chloride;hydroxide has a molecular weight of 2130.96 g/mol, XLogP of 13.54, 16 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;S-[[4-[6-amino-5-[(1R)-1-(2-ethyl-5-fluorophenyl)ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;(16R)-19-amino-13-fluoro-4,16-dimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;(16R)-19-amino-13-fluoro-4,16-dimethyl-17-oxa-8-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile;S-[[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(hydroxymethyl)phenyl]ethoxy]-3-pyridinyl]-5-cyano-1-methylpyrazol-3-yl]methyl] ethanethioate;amino 2,4,6-trimethylbenzenesulfonate;methanesulfonyl chloride;hydroxide is sourced from PubChem (CID 157326567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).