2-fluoro-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridine-2-carboxylic acid;bis(methyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate)

C87H70B2F6IN13O12 — CID 157323069

About 2-fluoro-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridine-2-carboxylic acid;bis(methyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate)

2-fluoro-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridine-2-carboxylic acid;bis(methyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate) (PubChem CID 157323069) has the molecular formula C87H70B2F6IN13O12 and a molecular weight of 1752.11 g/mol. Its IUPAC name is 2-fluoro-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridine-2-carboxylic acid;bis(methyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate).

Molecular Properties

• Compound Name: 2-fluoro-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridine-2-carboxylic acid;bis(methyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate)
• PubChem CID: 157323069
• Molecular Formula: C87H70B2F6IN13O12
• Molecular Weight: 1752.11 g/mol
• Exact Mass: 1751.44
• IUPAC Name: 2-fluoro-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridine-2-carboxylic acid;bis(methyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate)
• SMILES: COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.Cn1c2cnc(-c3cccnc3)cc2c2c(I)c(F)cnc21.O=C(O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1F.O=C(O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cn1
• InChI: InChI=1S/C22H12F2N4O2.C21H12FN5O2.C16H10FIN4.2C14H18BFO4/c23-15-6-11(3-4-13(15)22(29)30)19-16(24)9-27-21-20(19)14-7-17(26-10-18(14)28-21)12-2-1-5-25-8-12;22-14-9-26-20-19(18(14)12-3-4-15(21(28)29)24-8-12)13-6-16(25-10-17(13)27-20)11-2-1-5-23-7-11;1-22-13-8-20-12(9-3-2-4-19-6-9)5-10(13)14-15(18)11(17)7-21-16(14)22;2*1-13(2)14(3,4)20-15(19-13)9-6-7-10(11(16)8-9)12(17)18-5/h1-10H,(H,27,28)(H,29,30);1-10H,(H,26,27)(H,28,29);2-8H,1H3;2*6-8H,1-5H3
• InChIKey: BEJYVOQMGZYITH-UHFFFAOYSA-N
• XLogP: 16.64
• TPSA: 329.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1752.11
LogP ≤ 5	16.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridine-2-carboxylic acid;bis(methyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate)?

The IUPAC name of 2-fluoro-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridine-2-carboxylic acid;bis(methyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate) (CID 157323069) is 2-fluoro-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridine-2-carboxylic acid;bis(methyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate).

What is the SMILES notation for 2-fluoro-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridine-2-carboxylic acid;bis(methyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate)?

The canonical SMILES for 2-fluoro-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridine-2-carboxylic acid;bis(methyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate) is COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.Cn1c2cnc(-c3cccnc3)cc2c2c(I)c(F)cnc21.O=C(O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1F.O=C(O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cn1.

What is the InChIKey of 2-fluoro-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridine-2-carboxylic acid;bis(methyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate)?

The InChIKey is BEJYVOQMGZYITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F2N4O2.C21H12FN5O2.C16H10FIN4.2C14H18BFO4/c23-15-6-11(3-4-13(15)22(29)30)19-16(24)9-27-21-20(19)14-7-17(26-10-18(14)28-21)12-2-1-5-25-8-12;22-14-9-26-20-19(18(14)12-3-4-15(21(28)29)24-8-12)13-6-16(25-10-17(13)27-20)11-2-1-5-23-7-11;1-22-13-8-20-12(9-3-2-4-19-6-9)5-10(13)14-15(18)11(17)7-21-16(14)22;2*1-13(2)14(3,4)20-15(19-13)9-6-7-10(11(16)8-9)12(17)18-5/h1-10H,(H,27,28)(H,29,30);1-10H,(H,26,27)(H,28,29);2-8H,1H3;2*6-8H,1-5H3.

What are the key properties of 2-fluoro-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridine-2-carboxylic acid;bis(methyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate)?

2-fluoro-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridine-2-carboxylic acid;bis(methyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate) has a molecular weight of 1752.11 g/mol, XLogP of 16.64, 11 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)benzoic acid;12-fluoro-13-iodo-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;5-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)pyridine-2-carboxylic acid;bis(methyl 2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate) is sourced from PubChem (CID 157323069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).