sodium;2-[1-[[2-amino-5-[5-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;19-amino-8-cyclopropyl-13-fluoro-3,5,16-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one;tert-butyl N-[[4-[6-amino-5-[1-(4-fluorophenyl)ethoxy]-3-pyridinyl]-1,3-dimethylpyrazol-5-yl]methyl]-N-cyclopropylcarbamate;tert-butyl N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-cyclopropylcarbamate;methanediol;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydroxide

C127H153Br2F5N25NaO19 — CID 157091721

About sodium;2-[1-[[2-amino-5-[5-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;19-amino-8-cyclopropyl-13-fluoro-3,5,16-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one;tert-butyl N-[[4-[6-amino-5-[1-(4-fluorophenyl)ethoxy]-3-pyridinyl]-1,3-dimethylpyrazol-5-yl]methyl]-N-cyclopropylcarbamate;tert-butyl N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-cyclopropylcarbamate;methanediol;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydroxide

sodium;2-[1-[[2-amino-5-[5-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;19-amino-8-cyclopropyl-13-fluoro-3,5,16-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one;tert-butyl N-[[4-[6-amino-5-[1-(4-fluorophenyl)ethoxy]-3-pyridinyl]-1,3-dimethylpyrazol-5-yl]methyl]-N-cyclopropylcarbamate;tert-butyl N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-cyclopropylcarbamate;methanediol;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydroxide (PubChem CID 157091721) has the molecular formula C127H153Br2F5N25NaO19 and a molecular weight of 2611.56 g/mol. Its IUPAC name is sodium;2-[1-[[2-amino-5-[5-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;19-amino-8-cyclopropyl-13-fluoro-3,5,16-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one;tert-butyl N-[[4-[6-amino-5-[1-(4-fluorophenyl)ethoxy]-3-pyridinyl]-1,3-dimethylpyrazol-5-yl]methyl]-N-cyclopropylcarbamate;tert-butyl N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-cyclopropylcarbamate;methanediol;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydroxide.

Molecular Properties

• Compound Name: sodium;2-[1-[[2-amino-5-[5-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;19-amino-8-cyclopropyl-13-fluoro-3,5,16-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one;tert-butyl N-[[4-[6-amino-5-[1-(4-fluorophenyl)ethoxy]-3-pyridinyl]-1,3-dimethylpyrazol-5-yl]methyl]-N-cyclopropylcarbamate;tert-butyl N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-cyclopropylcarbamate;methanediol;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydroxide
• PubChem CID: 157091721
• Molecular Formula: C127H153Br2F5N25NaO19
• Molecular Weight: 2611.56 g/mol
• Exact Mass: 2608.00
• IUPAC Name: sodium;2-[1-[[2-amino-5-[5-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;19-amino-8-cyclopropyl-13-fluoro-3,5,16-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one;tert-butyl N-[[4-[6-amino-5-[1-(4-fluorophenyl)ethoxy]-3-pyridinyl]-1,3-dimethylpyrazol-5-yl]methyl]-N-cyclopropylcarbamate;tert-butyl N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-cyclopropylcarbamate;methanediol;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydroxide
• SMILES: COC(=O)c1cc(F)ccc1C(C)Oc1cc(-c2c(C)nn(C)c2CNC2CC2)cnc1N.COC(=O)c1ccc(F)cc1C(C)Oc1cc(Br)cnc1N.Cc1nn(C)c(CN(C(=O)OC(C)(C)C)C2CC2)c1-c1cnc(N)c(OC(C)c2ccc(F)cc2)c1.Cc1nn(C)c(CN(C(=O)OC(C)(C)C)C2CC2)c1Br.Cc1nn(C)c(CNC2CC2)c1-c1cnc(N)c(OC(C)c2ccc(F)cc2C(=O)O)c1.Cc1nn(C)c2c1-c1cnc(N)c(c1)OC(C)c1cc(F)ccc1C(=O)N(C1CC1)C2.OCO.[Na+].[OH-]
• InChI: InChI=1S/C27H34FN5O3.C24H28FN5O3.C23H26FN5O3.C23H24FN5O2.C15H14BrFN2O3.C14H22BrN3O2.CH4O2.Na.H2O/c1-16-24(22(32(6)31-16)15-33(21-11-12-21)26(34)36-27(3,4)5)19-13-23(25(29)30-14-19)35-17(2)18-7-9-20(28)10-8-18;1-13-22(20(30(3)29-13)12-27-17-6-7-17)15-9-21(23(26)28-11-15)33-14(2)18-8-5-16(25)10-19(18)24(31)32-4;1-12-21(19(29(3)28-12)11-26-16-5-6-16)14-8-20(22(25)27-10-14)32-13(2)17-7-4-15(24)9-18(17)23(30)31;1-12-21-14-8-20(22(25)26-10-14)31-13(2)18-9-15(24)4-7-17(18)23(30)29(16-5-6-16)11-19(21)28(3)27-12;1-8(22-13-5-9(16)7-19-14(13)18)12-6-10(17)3-4-11(12)15(20)21-2;1-9-12(15)11(17(5)16-9)8-18(10-6-7-10)13(19)20-14(2,3)4;2-1-3;;/h7-10,13-14,17,21H,11-12,15H2,1-6H3,(H2,29,30);5,8-11,14,17,27H,6-7,12H2,1-4H3,(H2,26,28);4,7-10,13,16,26H,5-6,11H2,1-3H3,(H2,25,27)(H,30,31);4,7-10,13,16H,5-6,11H2,1-3H3,(H2,25,26);3-8H,1-2H3,(H2,18,19);10H,6-8H2,1-5H3;2-3H,1H2;;1H2/q;;;;;;;+1;/p-1
• InChIKey: AESWSKHDJLMZRX-UHFFFAOYSA-M
• XLogP: 19.25
• TPSA: 593.61 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 40
• Rotatable Bonds: 31
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2611.56
LogP ≤ 5	19.25
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-[1-[[2-amino-5-[5-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;19-amino-8-cyclopropyl-13-fluoro-3,5,16-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one;tert-butyl N-[[4-[6-amino-5-[1-(4-fluorophenyl)ethoxy]-3-pyridinyl]-1,3-dimethylpyrazol-5-yl]methyl]-N-cyclopropylcarbamate;tert-butyl N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-cyclopropylcarbamate;methanediol;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydroxide?

The IUPAC name of sodium;2-[1-[[2-amino-5-[5-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;19-amino-8-cyclopropyl-13-fluoro-3,5,16-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one;tert-butyl N-[[4-[6-amino-5-[1-(4-fluorophenyl)ethoxy]-3-pyridinyl]-1,3-dimethylpyrazol-5-yl]methyl]-N-cyclopropylcarbamate;tert-butyl N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-cyclopropylcarbamate;methanediol;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydroxide (CID 157091721) is sodium;2-[1-[[2-amino-5-[5-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;19-amino-8-cyclopropyl-13-fluoro-3,5,16-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one;tert-butyl N-[[4-[6-amino-5-[1-(4-fluorophenyl)ethoxy]-3-pyridinyl]-1,3-dimethylpyrazol-5-yl]methyl]-N-cyclopropylcarbamate;tert-butyl N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-cyclopropylcarbamate;methanediol;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydroxide.

What is the SMILES notation for sodium;2-[1-[[2-amino-5-[5-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;19-amino-8-cyclopropyl-13-fluoro-3,5,16-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one;tert-butyl N-[[4-[6-amino-5-[1-(4-fluorophenyl)ethoxy]-3-pyridinyl]-1,3-dimethylpyrazol-5-yl]methyl]-N-cyclopropylcarbamate;tert-butyl N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-cyclopropylcarbamate;methanediol;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydroxide?

The canonical SMILES for sodium;2-[1-[[2-amino-5-[5-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;19-amino-8-cyclopropyl-13-fluoro-3,5,16-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one;tert-butyl N-[[4-[6-amino-5-[1-(4-fluorophenyl)ethoxy]-3-pyridinyl]-1,3-dimethylpyrazol-5-yl]methyl]-N-cyclopropylcarbamate;tert-butyl N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-cyclopropylcarbamate;methanediol;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydroxide is COC(=O)c1cc(F)ccc1C(C)Oc1cc(-c2c(C)nn(C)c2CNC2CC2)cnc1N.COC(=O)c1ccc(F)cc1C(C)Oc1cc(Br)cnc1N.Cc1nn(C)c(CN(C(=O)OC(C)(C)C)C2CC2)c1-c1cnc(N)c(OC(C)c2ccc(F)cc2)c1.Cc1nn(C)c(CN(C(=O)OC(C)(C)C)C2CC2)c1Br.Cc1nn(C)c(CNC2CC2)c1-c1cnc(N)c(OC(C)c2ccc(F)cc2C(=O)O)c1.Cc1nn(C)c2c1-c1cnc(N)c(c1)OC(C)c1cc(F)ccc1C(=O)N(C1CC1)C2.OCO.[Na+].[OH-].

What is the InChIKey of sodium;2-[1-[[2-amino-5-[5-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;19-amino-8-cyclopropyl-13-fluoro-3,5,16-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one;tert-butyl N-[[4-[6-amino-5-[1-(4-fluorophenyl)ethoxy]-3-pyridinyl]-1,3-dimethylpyrazol-5-yl]methyl]-N-cyclopropylcarbamate;tert-butyl N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-cyclopropylcarbamate;methanediol;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydroxide?

The InChIKey is AESWSKHDJLMZRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H34FN5O3.C24H28FN5O3.C23H26FN5O3.C23H24FN5O2.C15H14BrFN2O3.C14H22BrN3O2.CH4O2.Na.H2O/c1-16-24(22(32(6)31-16)15-33(21-11-12-21)26(34)36-27(3,4)5)19-13-23(25(29)30-14-19)35-17(2)18-7-9-20(28)10-8-18;1-13-22(20(30(3)29-13)12-27-17-6-7-17)15-9-21(23(26)28-11-15)33-14(2)18-8-5-16(25)10-19(18)24(31)32-4;1-12-21(19(29(3)28-12)11-26-16-5-6-16)14-8-20(22(25)27-10-14)32-13(2)17-7-4-15(24)9-18(17)23(30)31;1-12-21-14-8-20(22(25)26-10-14)31-13(2)18-9-15(24)4-7-17(18)23(30)29(16-5-6-16)11-19(21)28(3)27-12;1-8(22-13-5-9(16)7-19-14(13)18)12-6-10(17)3-4-11(12)15(20)21-2;1-9-12(15)11(17(5)16-9)8-18(10-6-7-10)13(19)20-14(2,3)4;2-1-3;;/h7-10,13-14,17,21H,11-12,15H2,1-6H3,(H2,29,30);5,8-11,14,17,27H,6-7,12H2,1-4H3,(H2,26,28);4,7-10,13,16,26H,5-6,11H2,1-3H3,(H2,25,27)(H,30,31);4,7-10,13,16H,5-6,11H2,1-3H3,(H2,25,26);3-8H,1-2H3,(H2,18,19);10H,6-8H2,1-5H3;2-3H,1H2;;1H2/q;;;;;;;+1;/p-1.

What are the key properties of sodium;2-[1-[[2-amino-5-[5-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;19-amino-8-cyclopropyl-13-fluoro-3,5,16-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one;tert-butyl N-[[4-[6-amino-5-[1-(4-fluorophenyl)ethoxy]-3-pyridinyl]-1,3-dimethylpyrazol-5-yl]methyl]-N-cyclopropylcarbamate;tert-butyl N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-cyclopropylcarbamate;methanediol;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydroxide?

sodium;2-[1-[[2-amino-5-[5-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;19-amino-8-cyclopropyl-13-fluoro-3,5,16-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one;tert-butyl N-[[4-[6-amino-5-[1-(4-fluorophenyl)ethoxy]-3-pyridinyl]-1,3-dimethylpyrazol-5-yl]methyl]-N-cyclopropylcarbamate;tert-butyl N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-cyclopropylcarbamate;methanediol;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydroxide has a molecular weight of 2611.56 g/mol, XLogP of 19.25, 31 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[1-[[2-amino-5-[5-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoic acid;19-amino-8-cyclopropyl-13-fluoro-3,5,16-trimethyl-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-9-one;tert-butyl N-[[4-[6-amino-5-[1-(4-fluorophenyl)ethoxy]-3-pyridinyl]-1,3-dimethylpyrazol-5-yl]methyl]-N-cyclopropylcarbamate;tert-butyl N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-cyclopropylcarbamate;methanediol;methyl 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-5-[5-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-5-fluorobenzoate;hydroxide is sourced from PubChem (CID 157091721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).