2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclohexyl]oxy-5-iodobenzoic acid;[6-(difluoromethyl)-3-pyridinyl]boronic acid;16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one;16-iodo-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one;phosphoryl trichloride

C₇₂H₆₆BCl₃F₄I₂N₁₇O₁₀P — CID 158851390

About 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclohexyl]oxy-5-iodobenzoic acid;[6-(difluoromethyl)-3-pyridinyl]boronic acid;16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one;16-iodo-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one;phosphoryl trichloride

2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclohexyl]oxy-5-iodobenzoic acid;[6-(difluoromethyl)-3-pyridinyl]boronic acid;16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one;16-iodo-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one;phosphoryl trichloride (PubChem CID 158851390) has the molecular formula C₇₂H₆₆BCl₃F₄I₂N₁₇O₁₀P and a molecular weight of 1807.37 g/mol. Its IUPAC name is 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclohexyl]oxy-5-iodobenzoic acid;[6-(difluoromethyl)-3-pyridinyl]boronic acid;16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one;16-iodo-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one;phosphoryl trichloride.

Molecular Properties

• Compound Name: 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclohexyl]oxy-5-iodobenzoic acid;[6-(difluoromethyl)-3-pyridinyl]boronic acid;16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one;16-iodo-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one;phosphoryl trichloride
• PubChem CID: 158851390
• Molecular Formula: C₇₂H₆₆BCl₃F₄I₂N₁₇O₁₀P
• Molecular Weight: 1807.37 g/mol
• Exact Mass: 1805.21
• IUPAC Name: 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclohexyl]oxy-5-iodobenzoic acid;[6-(difluoromethyl)-3-pyridinyl]boronic acid;16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one;16-iodo-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one;phosphoryl trichloride
• SMILES: Nc1cccc(-c2nncn2C2CCC(Oc3ccc(I)cc3C(=O)O)CC2)n1.O=C1Nc2cccc(n2)-c2nncn2C2CCC(CC2)Oc2ccc(-c3ccc(C(F)F)nc3)cc21.O=C1Nc2cccc(n2)-c2nncn2C2CCC(CC2)Oc2ccc(I)cc21.O=P(Cl)(Cl)Cl.OB(O)c1ccc(C(F)F)nc1
• InChI: InChI=1S/C26H22F2N6O2.C20H20IN5O3.C20H18IN5O2.C6H6BF2NO2.Cl3OP/c27-24(28)20-10-4-16(13-29-20)15-5-11-22-19(12-15)26(35)32-23-3-1-2-21(31-23)25-33-30-14-34(25)17-6-8-18(36-22)9-7-17;21-12-4-9-17(15(10-12)20(27)28)29-14-7-5-13(6-8-14)26-11-23-25-19(26)16-2-1-3-18(22)24-16;21-12-4-9-17-15(10-12)20(27)24-18-3-1-2-16(23-18)19-25-22-11-26(19)13-5-7-14(28-17)8-6-13;8-6(9)5-2-1-4(3-10-5)7(11)12;1-5(2,3)4/h1-5,10-14,17-18,24H,6-9H2,(H,31,32,35);1-4,9-11,13-14H,5-8H2,(H2,22,24)(H,27,28);1-4,9-11,13-14H,5-8H2,(H,23,24,27);1-3,6,11-12H
• InChIKey: IZMLQDKNMBXPPL-UHFFFAOYSA-N
• XLogP: 15.84
• TPSA: 363.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 9
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1807.37
LogP ≤ 5	15.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclohexyl]oxy-5-iodobenzoic acid;[6-(difluoromethyl)-3-pyridinyl]boronic acid;16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one;16-iodo-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one;phosphoryl trichloride?

The IUPAC name of 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclohexyl]oxy-5-iodobenzoic acid;[6-(difluoromethyl)-3-pyridinyl]boronic acid;16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one;16-iodo-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one;phosphoryl trichloride (CID 158851390) is 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclohexyl]oxy-5-iodobenzoic acid;[6-(difluoromethyl)-3-pyridinyl]boronic acid;16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one;16-iodo-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one;phosphoryl trichloride.

What is the SMILES notation for 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclohexyl]oxy-5-iodobenzoic acid;[6-(difluoromethyl)-3-pyridinyl]boronic acid;16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one;16-iodo-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one;phosphoryl trichloride?

The canonical SMILES for 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclohexyl]oxy-5-iodobenzoic acid;[6-(difluoromethyl)-3-pyridinyl]boronic acid;16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one;16-iodo-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one;phosphoryl trichloride is Nc1cccc(-c2nncn2C2CCC(Oc3ccc(I)cc3C(=O)O)CC2)n1.O=C1Nc2cccc(n2)-c2nncn2C2CCC(CC2)Oc2ccc(-c3ccc(C(F)F)nc3)cc21.O=C1Nc2cccc(n2)-c2nncn2C2CCC(CC2)Oc2ccc(I)cc21.O=P(Cl)(Cl)Cl.OB(O)c1ccc(C(F)F)nc1.

What is the InChIKey of 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclohexyl]oxy-5-iodobenzoic acid;[6-(difluoromethyl)-3-pyridinyl]boronic acid;16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one;16-iodo-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one;phosphoryl trichloride?

The InChIKey is IZMLQDKNMBXPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6O2.C20H20IN5O3.C20H18IN5O2.C6H6BF2NO2.Cl3OP/c27-24(28)20-10-4-16(13-29-20)15-5-11-22-19(12-15)26(35)32-23-3-1-2-21(31-23)25-33-30-14-34(25)17-6-8-18(36-22)9-7-17;21-12-4-9-17(15(10-12)20(27)28)29-14-7-5-13(6-8-14)26-11-23-25-19(26)16-2-1-3-18(22)24-16;21-12-4-9-17-15(10-12)20(27)24-18-3-1-2-16(23-18)19-25-22-11-26(19)13-5-7-14(28-17)8-6-13;8-6(9)5-2-1-4(3-10-5)7(11)12;1-5(2,3)4/h1-5,10-14,17-18,24H,6-9H2,(H,31,32,35);1-4,9-11,13-14H,5-8H2,(H2,22,24)(H,27,28);1-4,9-11,13-14H,5-8H2,(H,23,24,27);1-3,6,11-12H;.

What are the key properties of 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclohexyl]oxy-5-iodobenzoic acid;[6-(difluoromethyl)-3-pyridinyl]boronic acid;16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one;16-iodo-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one;phosphoryl trichloride?

2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclohexyl]oxy-5-iodobenzoic acid;[6-(difluoromethyl)-3-pyridinyl]boronic acid;16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one;16-iodo-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one;phosphoryl trichloride has a molecular weight of 1807.37 g/mol, XLogP of 15.84, 9 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclohexyl]oxy-5-iodobenzoic acid;[6-(difluoromethyl)-3-pyridinyl]boronic acid;16-[6-(difluoromethyl)-3-pyridinyl]-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one;16-iodo-20-oxa-2,4,5,12,26-pentazapentacyclo[19.2.2.17,11.02,6.014,19]hexacosa-3,5,7(26),8,10,14(19),15,17-octaen-13-one;phosphoryl trichloride is sourced from PubChem (CID 158851390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158851390 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.