5-bromo-2-fluoro-4-methylbenzoic acid;bis(2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-5-pyridin-3-ylbenzamide);2-fluoro-4-methyl-5-pyridin-3-ylbenzoic acid;pyridin-3-ylboronic acid

C70H62BBrF4N16O8 — CID 165103827

About 5-bromo-2-fluoro-4-methylbenzoic acid;bis(2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-5-pyridin-3-ylbenzamide);2-fluoro-4-methyl-5-pyridin-3-ylbenzoic acid;pyridin-3-ylboronic acid

5-bromo-2-fluoro-4-methylbenzoic acid;bis(2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-5-pyridin-3-ylbenzamide);2-fluoro-4-methyl-5-pyridin-3-ylbenzoic acid;pyridin-3-ylboronic acid (PubChem CID 165103827) has the molecular formula C70H62BBrF4N16O8 and a molecular weight of 1422.08 g/mol. Its IUPAC name is 5-bromo-2-fluoro-4-methylbenzoic acid;bis(2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-5-pyridin-3-ylbenzamide);2-fluoro-4-methyl-5-pyridin-3-ylbenzoic acid;pyridin-3-ylboronic acid.

Molecular Properties

• Compound Name: 5-bromo-2-fluoro-4-methylbenzoic acid;bis(2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-5-pyridin-3-ylbenzamide);2-fluoro-4-methyl-5-pyridin-3-ylbenzoic acid;pyridin-3-ylboronic acid
• PubChem CID: 165103827
• Molecular Formula: C70H62BBrF4N16O8
• Molecular Weight: 1422.08 g/mol
• Exact Mass: 1420.41
• IUPAC Name: 5-bromo-2-fluoro-4-methylbenzoic acid;bis(2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-5-pyridin-3-ylbenzamide);2-fluoro-4-methyl-5-pyridin-3-ylbenzoic acid;pyridin-3-ylboronic acid
• SMILES: Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1cccnc1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1cccnc1.Cc1cc(F)c(C(=O)O)cc1-c1cccnc1.Cc1cc(F)c(C(=O)O)cc1Br.OB(O)c1cccnc1
• InChI: InChI=1S/2C22H20FN7O.C13H10FNO2.C8H6BrFO2.C5H6BNO2/c2*1-13(2)30-21(27-28-29-30)19-7-4-8-20(25-19)26-22(31)17-11-16(14(3)10-18(17)23)15-6-5-9-24-12-15;1-8-5-12(14)11(13(16)17)6-10(8)9-3-2-4-15-7-9;1-4-2-7(10)5(8(11)12)3-6(4)9;8-6(9)5-2-1-3-7-4-5/h2*4-13H,1-3H3,(H,25,26,31);2-7H,1H3,(H,16,17);2-3H,1H3,(H,11,12);1-4,8-9H
• InChIKey: YUMDHYISZKDMRX-UHFFFAOYSA-N
• XLogP: 12.41
• TPSA: 337.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1422.08
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-4-methylbenzoic acid;bis(2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-5-pyridin-3-ylbenzamide);2-fluoro-4-methyl-5-pyridin-3-ylbenzoic acid;pyridin-3-ylboronic acid?

The IUPAC name of 5-bromo-2-fluoro-4-methylbenzoic acid;bis(2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-5-pyridin-3-ylbenzamide);2-fluoro-4-methyl-5-pyridin-3-ylbenzoic acid;pyridin-3-ylboronic acid (CID 165103827) is 5-bromo-2-fluoro-4-methylbenzoic acid;bis(2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-5-pyridin-3-ylbenzamide);2-fluoro-4-methyl-5-pyridin-3-ylbenzoic acid;pyridin-3-ylboronic acid.

What is the SMILES notation for 5-bromo-2-fluoro-4-methylbenzoic acid;bis(2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-5-pyridin-3-ylbenzamide);2-fluoro-4-methyl-5-pyridin-3-ylbenzoic acid;pyridin-3-ylboronic acid?

The canonical SMILES for 5-bromo-2-fluoro-4-methylbenzoic acid;bis(2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-5-pyridin-3-ylbenzamide);2-fluoro-4-methyl-5-pyridin-3-ylbenzoic acid;pyridin-3-ylboronic acid is Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1cccnc1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1cccnc1.Cc1cc(F)c(C(=O)O)cc1-c1cccnc1.Cc1cc(F)c(C(=O)O)cc1Br.OB(O)c1cccnc1.

What is the InChIKey of 5-bromo-2-fluoro-4-methylbenzoic acid;bis(2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-5-pyridin-3-ylbenzamide);2-fluoro-4-methyl-5-pyridin-3-ylbenzoic acid;pyridin-3-ylboronic acid?

The InChIKey is YUMDHYISZKDMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H20FN7O.C13H10FNO2.C8H6BrFO2.C5H6BNO2/c2*1-13(2)30-21(27-28-29-30)19-7-4-8-20(25-19)26-22(31)17-11-16(14(3)10-18(17)23)15-6-5-9-24-12-15;1-8-5-12(14)11(13(16)17)6-10(8)9-3-2-4-15-7-9;1-4-2-7(10)5(8(11)12)3-6(4)9;8-6(9)5-2-1-3-7-4-5/h2*4-13H,1-3H3,(H,25,26,31);2-7H,1H3,(H,16,17);2-3H,1H3,(H,11,12);1-4,8-9H.

What are the key properties of 5-bromo-2-fluoro-4-methylbenzoic acid;bis(2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-5-pyridin-3-ylbenzamide);2-fluoro-4-methyl-5-pyridin-3-ylbenzoic acid;pyridin-3-ylboronic acid?

5-bromo-2-fluoro-4-methylbenzoic acid;bis(2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-5-pyridin-3-ylbenzamide);2-fluoro-4-methyl-5-pyridin-3-ylbenzoic acid;pyridin-3-ylboronic acid has a molecular weight of 1422.08 g/mol, XLogP of 12.41, 14 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-fluoro-4-methylbenzoic acid;bis(2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-5-pyridin-3-ylbenzamide);2-fluoro-4-methyl-5-pyridin-3-ylbenzoic acid;pyridin-3-ylboronic acid is sourced from PubChem (CID 165103827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).