4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-fluorobenzoic acid;15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-fluorobenzoate;methyl 5-bromo-4-fluoro-2-hydroxybenzoate;(6-methyl-3-pyridinyl)boronic acid

C104H101BBr4F5N27O16 — CID 162112601

About 4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-fluorobenzoic acid;15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-fluorobenzoate;methyl 5-bromo-4-fluoro-2-hydroxybenzoate;(6-methyl-3-pyridinyl)boronic acid

4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-fluorobenzoic acid;15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-fluorobenzoate;methyl 5-bromo-4-fluoro-2-hydroxybenzoate;(6-methyl-3-pyridinyl)boronic acid (PubChem CID 162112601) has the molecular formula C104H101BBr4F5N27O16 and a molecular weight of 2410.54 g/mol. Its IUPAC name is 4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-fluorobenzoic acid;15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-fluorobenzoate;methyl 5-bromo-4-fluoro-2-hydroxybenzoate;(6-methyl-3-pyridinyl)boronic acid.

Molecular Properties

• Compound Name: 4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-fluorobenzoic acid;15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-fluorobenzoate;methyl 5-bromo-4-fluoro-2-hydroxybenzoate;(6-methyl-3-pyridinyl)boronic acid
• PubChem CID: 162112601
• Molecular Formula: C104H101BBr4F5N27O16
• Molecular Weight: 2410.54 g/mol
• Exact Mass: 2405.47
• IUPAC Name: 4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-fluorobenzoic acid;15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-fluorobenzoate;methyl 5-bromo-4-fluoro-2-hydroxybenzoate;(6-methyl-3-pyridinyl)boronic acid
• SMILES: COC(=O)c1cc(Br)c(F)cc1O.COC(=O)c1cc(Br)c(F)cc1OCCCCn1cnnc1-c1cccc(N)n1.Cc1ccc(-c2cc3c(cc2F)OCCCCn2cnnc2-c2cccc(n2)NC3=O)cn1.Cc1ccc(B(O)O)cn1.Nc1cccc(-c2nncn2CCCCO)n1.Nc1cccc(-c2nncn2CCCCOc2cc(F)c(Br)cc2C(=O)O)n1.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2cc(F)c(Br)cc21
• InChI: InChI=1S/C24H21FN6O2.C19H19BrFN5O3.C18H17BrFN5O3.C18H15BrFN5O2.C11H15N5O.C8H6BrFO3.C6H8BNO2/c1-15-7-8-16(13-26-15)17-11-18-21(12-19(17)25)33-10-3-2-9-31-14-27-30-23(31)20-5-4-6-22(28-20)29-24(18)32;1-28-19(27)12-9-13(20)14(21)10-16(12)29-8-3-2-7-26-11-23-25-18(26)15-5-4-6-17(22)24-15;19-12-8-11(18(26)27)15(9-13(12)20)28-7-2-1-6-25-10-22-24-17(25)14-4-3-5-16(21)23-14;19-12-8-11-15(9-13(12)20)27-7-2-1-6-25-10-21-24-17(25)14-4-3-5-16(22-14)23-18(11)26;12-10-5-3-4-9(14-10)11-15-13-8-16(11)6-1-2-7-17;1-13-8(12)4-2-5(9)6(10)3-7(4)11;1-5-2-3-6(4-8-5)7(9)10/h4-8,11-14H,2-3,9-10H2,1H3,(H,28,29,32);4-6,9-11H,2-3,7-8H2,1H3,(H2,22,24);3-5,8-10H,1-2,6-7H2,(H2,21,23)(H,26,27);3-5,8-10H,1-2,6-7H2,(H,22,23,26);3-5,8,17H,1-2,6-7H2,(H2,12,14);2-3,11H,1H3;2-4,9-10H,1H3
• InChIKey: ZGIRLDMOGHRGGM-UHFFFAOYSA-N
• XLogP: 16.64
• TPSA: 587.78 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 40
• Rotatable Bonds: 24
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2410.54
LogP ≤ 5	16.64
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-fluorobenzoic acid;15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-fluorobenzoate;methyl 5-bromo-4-fluoro-2-hydroxybenzoate;(6-methyl-3-pyridinyl)boronic acid?

The IUPAC name of 4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-fluorobenzoic acid;15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-fluorobenzoate;methyl 5-bromo-4-fluoro-2-hydroxybenzoate;(6-methyl-3-pyridinyl)boronic acid (CID 162112601) is 4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-fluorobenzoic acid;15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-fluorobenzoate;methyl 5-bromo-4-fluoro-2-hydroxybenzoate;(6-methyl-3-pyridinyl)boronic acid.

What is the SMILES notation for 4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-fluorobenzoic acid;15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-fluorobenzoate;methyl 5-bromo-4-fluoro-2-hydroxybenzoate;(6-methyl-3-pyridinyl)boronic acid?

The canonical SMILES for 4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-fluorobenzoic acid;15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-fluorobenzoate;methyl 5-bromo-4-fluoro-2-hydroxybenzoate;(6-methyl-3-pyridinyl)boronic acid is COC(=O)c1cc(Br)c(F)cc1O.COC(=O)c1cc(Br)c(F)cc1OCCCCn1cnnc1-c1cccc(N)n1.Cc1ccc(-c2cc3c(cc2F)OCCCCn2cnnc2-c2cccc(n2)NC3=O)cn1.Cc1ccc(B(O)O)cn1.Nc1cccc(-c2nncn2CCCCO)n1.Nc1cccc(-c2nncn2CCCCOc2cc(F)c(Br)cc2C(=O)O)n1.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2cc(F)c(Br)cc21.

What is the InChIKey of 4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-fluorobenzoic acid;15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-fluorobenzoate;methyl 5-bromo-4-fluoro-2-hydroxybenzoate;(6-methyl-3-pyridinyl)boronic acid?

The InChIKey is ZGIRLDMOGHRGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2.C19H19BrFN5O3.C18H17BrFN5O3.C18H15BrFN5O2.C11H15N5O.C8H6BrFO3.C6H8BNO2/c1-15-7-8-16(13-26-15)17-11-18-21(12-19(17)25)33-10-3-2-9-31-14-27-30-23(31)20-5-4-6-22(28-20)29-24(18)32;1-28-19(27)12-9-13(20)14(21)10-16(12)29-8-3-2-7-26-11-23-25-18(26)15-5-4-6-17(22)24-15;19-12-8-11(18(26)27)15(9-13(12)20)28-7-2-1-6-25-10-22-24-17(25)14-4-3-5-16(21)23-14;19-12-8-11-15(9-13(12)20)27-7-2-1-6-25-10-21-24-17(25)14-4-3-5-16(22-14)23-18(11)26;12-10-5-3-4-9(14-10)11-15-13-8-16(11)6-1-2-7-17;1-13-8(12)4-2-5(9)6(10)3-7(4)11;1-5-2-3-6(4-8-5)7(9)10/h4-8,11-14H,2-3,9-10H2,1H3,(H,28,29,32);4-6,9-11H,2-3,7-8H2,1H3,(H2,22,24);3-5,8-10H,1-2,6-7H2,(H2,21,23)(H,26,27);3-5,8-10H,1-2,6-7H2,(H,22,23,26);3-5,8,17H,1-2,6-7H2,(H2,12,14);2-3,11H,1H3;2-4,9-10H,1H3.

What are the key properties of 4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-fluorobenzoic acid;15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-fluorobenzoate;methyl 5-bromo-4-fluoro-2-hydroxybenzoate;(6-methyl-3-pyridinyl)boronic acid?

4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-fluorobenzoic acid;15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-fluorobenzoate;methyl 5-bromo-4-fluoro-2-hydroxybenzoate;(6-methyl-3-pyridinyl)boronic acid has a molecular weight of 2410.54 g/mol, XLogP of 16.64, 24 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-fluorobenzoic acid;15-bromo-14-fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;14-fluoro-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-bromo-4-fluorobenzoate;methyl 5-bromo-4-fluoro-2-hydroxybenzoate;(6-methyl-3-pyridinyl)boronic acid is sourced from PubChem (CID 162112601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).