2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propoxymethyl]-5-bromobenzoic acid;15-bromo-10-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;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;15-[6-(trifluoromethyl)-3-pyridinyl]-10-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

C66H58BBr2F6N17O9 — CID 158800094

About 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propoxymethyl]-5-bromobenzoic acid;15-bromo-10-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;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;15-[6-(trifluoromethyl)-3-pyridinyl]-10-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

2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propoxymethyl]-5-bromobenzoic acid;15-bromo-10-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;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;15-[6-(trifluoromethyl)-3-pyridinyl]-10-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 (PubChem CID 158800094) has the molecular formula C66H58BBr2F6N17O9 and a molecular weight of 1517.91 g/mol. Its IUPAC name is 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propoxymethyl]-5-bromobenzoic acid;15-bromo-10-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;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;15-[6-(trifluoromethyl)-3-pyridinyl]-10-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.

Molecular Properties

• Compound Name: 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propoxymethyl]-5-bromobenzoic acid;15-bromo-10-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;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;15-[6-(trifluoromethyl)-3-pyridinyl]-10-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
• PubChem CID: 158800094
• Molecular Formula: C66H58BBr2F6N17O9
• Molecular Weight: 1517.91 g/mol
• Exact Mass: 1515.30
• IUPAC Name: 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propoxymethyl]-5-bromobenzoic acid;15-bromo-10-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;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;15-[6-(trifluoromethyl)-3-pyridinyl]-10-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
• SMILES: Nc1cccc(-c2nncn2CCCOCc2ccc(Br)cc2C(=O)O)n1.O=C1Nc2cccc(n2)-c2nncn2CCCOCc2ccc(-c3ccc(C(F)(F)F)nc3)cc21.O=C1Nc2cccc(n2)-c2nncn2CCCOCc2ccc(Br)cc21.OB(O)c1ccc(C(F)(F)F)nc1
• InChI: InChI=1S/C24H19F3N6O2.C18H18BrN5O3.C18H16BrN5O2.C6H5BF3NO2/c25-24(26,27)20-8-7-16(12-28-20)15-5-6-17-13-35-10-2-9-33-14-29-32-22(33)19-3-1-4-21(30-19)31-23(34)18(17)11-15;19-13-6-5-12(14(9-13)18(25)26)10-27-8-2-7-24-11-21-23-17(24)15-3-1-4-16(20)22-15;19-13-6-5-12-10-26-8-2-7-24-11-20-23-17(24)15-3-1-4-16(21-15)22-18(25)14(12)9-13;8-6(9,10)5-2-1-4(3-11-5)7(12)13/h1,3-8,11-12,14H,2,9-10,13H2,(H,30,31,34);1,3-6,9,11H,2,7-8,10H2,(H2,20,22)(H,25,26);1,3-6,9,11H,2,7-8,10H2,(H,21,22,25);1-3,12-13H
• InChIKey: ITJJTIDXWWZQHA-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 346.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 10
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1517.91
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

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 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propoxymethyl]-5-bromobenzoic acid;15-bromo-10-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;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;15-[6-(trifluoromethyl)-3-pyridinyl]-10-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?

The IUPAC name of 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propoxymethyl]-5-bromobenzoic acid;15-bromo-10-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;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;15-[6-(trifluoromethyl)-3-pyridinyl]-10-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 (CID 158800094) is 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propoxymethyl]-5-bromobenzoic acid;15-bromo-10-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;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;15-[6-(trifluoromethyl)-3-pyridinyl]-10-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.

What is the SMILES notation for 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propoxymethyl]-5-bromobenzoic acid;15-bromo-10-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;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;15-[6-(trifluoromethyl)-3-pyridinyl]-10-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?

The canonical SMILES for 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propoxymethyl]-5-bromobenzoic acid;15-bromo-10-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;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;15-[6-(trifluoromethyl)-3-pyridinyl]-10-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 is Nc1cccc(-c2nncn2CCCOCc2ccc(Br)cc2C(=O)O)n1.O=C1Nc2cccc(n2)-c2nncn2CCCOCc2ccc(-c3ccc(C(F)(F)F)nc3)cc21.O=C1Nc2cccc(n2)-c2nncn2CCCOCc2ccc(Br)cc21.OB(O)c1ccc(C(F)(F)F)nc1.

What is the InChIKey of 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propoxymethyl]-5-bromobenzoic acid;15-bromo-10-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;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;15-[6-(trifluoromethyl)-3-pyridinyl]-10-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?

The InChIKey is ITJJTIDXWWZQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O2.C18H18BrN5O3.C18H16BrN5O2.C6H5BF3NO2/c25-24(26,27)20-8-7-16(12-28-20)15-5-6-17-13-35-10-2-9-33-14-29-32-22(33)19-3-1-4-21(30-19)31-23(34)18(17)11-15;19-13-6-5-12(14(9-13)18(25)26)10-27-8-2-7-24-11-21-23-17(24)15-3-1-4-16(20)22-15;19-13-6-5-12-10-26-8-2-7-24-11-20-23-17(24)15-3-1-4-16(21-15)22-18(25)14(12)9-13;8-6(9,10)5-2-1-4(3-11-5)7(12)13/h1,3-8,11-12,14H,2,9-10,13H2,(H,30,31,34);1,3-6,9,11H,2,7-8,10H2,(H2,20,22)(H,25,26);1,3-6,9,11H,2,7-8,10H2,(H,21,22,25);1-3,12-13H.

What are the key properties of 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propoxymethyl]-5-bromobenzoic acid;15-bromo-10-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;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;15-[6-(trifluoromethyl)-3-pyridinyl]-10-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?

2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propoxymethyl]-5-bromobenzoic acid;15-bromo-10-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;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;15-[6-(trifluoromethyl)-3-pyridinyl]-10-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 has a molecular weight of 1517.91 g/mol, XLogP of 10.64, 10 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propoxymethyl]-5-bromobenzoic acid;15-bromo-10-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;[6-(trifluoromethyl)-3-pyridinyl]boronic acid;15-[6-(trifluoromethyl)-3-pyridinyl]-10-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 is sourced from PubChem (CID 158800094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).