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

C82H87BrF4N16O6Sn — CID 165080147

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-2-ylbenzamide);2-fluoro-4-methyl-5-pyridin-2-ylbenzoic acid;tributyl(pyridin-2-yl)stannane

5-bromo-2-fluoro-4-methylbenzoic acid;bis(2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-5-pyridin-2-ylbenzamide);2-fluoro-4-methyl-5-pyridin-2-ylbenzoic acid;tributyl(pyridin-2-yl)stannane (PubChem CID 165080147) has the molecular formula C82H87BrF4N16O6Sn and a molecular weight of 1667.31 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-2-ylbenzamide);2-fluoro-4-methyl-5-pyridin-2-ylbenzoic acid;tributyl(pyridin-2-yl)stannane.

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-2-ylbenzamide);2-fluoro-4-methyl-5-pyridin-2-ylbenzoic acid;tributyl(pyridin-2-yl)stannane
• PubChem CID: 165080147
• Molecular Formula: C82H87BrF4N16O6Sn
• Molecular Weight: 1667.31 g/mol
• Exact Mass: 1666.51
• 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-2-ylbenzamide);2-fluoro-4-methyl-5-pyridin-2-ylbenzoic acid;tributyl(pyridin-2-yl)stannane
• SMILES: CCCC[Sn](CCCC)(CCCC)c1ccccn1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1ccccn1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1ccccn1.Cc1cc(F)c(C(=O)O)cc1-c1ccccn1.Cc1cc(F)c(C(=O)O)cc1Br
• InChI: InChI=1S/2C22H20FN7O.C13H10FNO2.C8H6BrFO2.C5H4N.3C4H9.Sn/c2*1-13(2)30-21(27-28-29-30)19-8-6-9-20(25-19)26-22(31)16-12-15(14(3)11-17(16)23)18-7-4-5-10-24-18;1-8-6-11(14)10(13(16)17)7-9(8)12-4-2-3-5-15-12;1-4-2-7(10)5(8(11)12)3-6(4)9;1-2-4-6-5-3-1;3*1-3-4-2;/h2*4-13H,1-3H3,(H,25,26,31);2-7H,1H3,(H,16,17);2-3H,1H3,(H,11,12);1-4H;3*1,3-4H2,2H3
• InChIKey: UZDCYTOYUVVDHY-UHFFFAOYSA-N
• XLogP: 18.78
• TPSA: 297.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1667.31
LogP ≤ 5	18.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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-2-ylbenzamide);2-fluoro-4-methyl-5-pyridin-2-ylbenzoic acid;tributyl(pyridin-2-yl)stannane?

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-2-ylbenzamide);2-fluoro-4-methyl-5-pyridin-2-ylbenzoic acid;tributyl(pyridin-2-yl)stannane (CID 165080147) 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-2-ylbenzamide);2-fluoro-4-methyl-5-pyridin-2-ylbenzoic acid;tributyl(pyridin-2-yl)stannane.

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-2-ylbenzamide);2-fluoro-4-methyl-5-pyridin-2-ylbenzoic acid;tributyl(pyridin-2-yl)stannane?

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-2-ylbenzamide);2-fluoro-4-methyl-5-pyridin-2-ylbenzoic acid;tributyl(pyridin-2-yl)stannane is CCCC[Sn](CCCC)(CCCC)c1ccccn1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1ccccn1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1ccccn1.Cc1cc(F)c(C(=O)O)cc1-c1ccccn1.Cc1cc(F)c(C(=O)O)cc1Br.

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-2-ylbenzamide);2-fluoro-4-methyl-5-pyridin-2-ylbenzoic acid;tributyl(pyridin-2-yl)stannane?

The InChIKey is UZDCYTOYUVVDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H20FN7O.C13H10FNO2.C8H6BrFO2.C5H4N.3C4H9.Sn/c2*1-13(2)30-21(27-28-29-30)19-8-6-9-20(25-19)26-22(31)16-12-15(14(3)11-17(16)23)18-7-4-5-10-24-18;1-8-6-11(14)10(13(16)17)7-9(8)12-4-2-3-5-15-12;1-4-2-7(10)5(8(11)12)3-6(4)9;1-2-4-6-5-3-1;3*1-3-4-2;/h2*4-13H,1-3H3,(H,25,26,31);2-7H,1H3,(H,16,17);2-3H,1H3,(H,11,12);1-4H;3*1,3-4H2,2H3;.

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-2-ylbenzamide);2-fluoro-4-methyl-5-pyridin-2-ylbenzoic acid;tributyl(pyridin-2-yl)stannane?

5-bromo-2-fluoro-4-methylbenzoic acid;bis(2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-5-pyridin-2-ylbenzamide);2-fluoro-4-methyl-5-pyridin-2-ylbenzoic acid;tributyl(pyridin-2-yl)stannane has a molecular weight of 1667.31 g/mol, XLogP of 18.78, 23 rotatable bonds, 4 hydrogen bond donors, and 18 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-2-ylbenzamide);2-fluoro-4-methyl-5-pyridin-2-ylbenzoic acid;tributyl(pyridin-2-yl)stannane is sourced from PubChem (CID 165080147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).