5-bromo-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid;bis(5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide)

C68H65BrF4N18O6 — CID 165005733

About 5-bromo-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid;bis(5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide)

5-bromo-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid;bis(5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide) (PubChem CID 165005733) has the molecular formula C68H65BrF4N18O6 and a molecular weight of 1386.28 g/mol. Its IUPAC name is 5-bromo-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid;bis(5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide).

Molecular Properties

• Compound Name: 5-bromo-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid;bis(5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide)
• PubChem CID: 165005733
• Molecular Formula: C68H65BrF4N18O6
• Molecular Weight: 1386.28 g/mol
• Exact Mass: 1384.45
• IUPAC Name: 5-bromo-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid;bis(5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide)
• SMILES: Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1cnn(C2CC2)c1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1cnn(C2CC2)c1.Cc1cc(F)c(C(=O)O)cc1-c1cnn(C2CC2)c1.Cc1cc(F)c(C(=O)O)cc1Br
• InChI: InChI=1S/2C23H23FN8O.C14H13FN2O2.C8H6BrFO2/c2*1-13(2)32-22(28-29-30-32)20-5-4-6-21(26-20)27-23(33)18-10-17(14(3)9-19(18)24)15-11-25-31(12-15)16-7-8-16;1-8-4-13(15)12(14(18)19)5-11(8)9-6-16-17(7-9)10-2-3-10;1-4-2-7(10)5(8(11)12)3-6(4)9/h2*4-6,9-13,16H,7-8H2,1-3H3,(H,26,27,33);4-7,10H,2-3H2,1H3,(H,18,19);2-3H,1H3,(H,11,12)
• InChIKey: IXWUIGMJIJSVHX-UHFFFAOYSA-N
• XLogP: 14.05
• TPSA: 299.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1386.28
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of 5-bromo-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid;bis(5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide) (CID 165005733) is 5-bromo-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid;bis(5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide).

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

The canonical SMILES for 5-bromo-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid;bis(5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide) is Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1cnn(C2CC2)c1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1cnn(C2CC2)c1.Cc1cc(F)c(C(=O)O)cc1-c1cnn(C2CC2)c1.Cc1cc(F)c(C(=O)O)cc1Br.

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

The InChIKey is IXWUIGMJIJSVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H23FN8O.C14H13FN2O2.C8H6BrFO2/c2*1-13(2)32-22(28-29-30-32)20-5-4-6-21(26-20)27-23(33)18-10-17(14(3)9-19(18)24)15-11-25-31(12-15)16-7-8-16;1-8-4-13(15)12(14(18)19)5-11(8)9-6-16-17(7-9)10-2-3-10;1-4-2-7(10)5(8(11)12)3-6(4)9/h2*4-6,9-13,16H,7-8H2,1-3H3,(H,26,27,33);4-7,10H,2-3H2,1H3,(H,18,19);2-3H,1H3,(H,11,12).

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

5-bromo-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid;bis(5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide) has a molecular weight of 1386.28 g/mol, XLogP of 14.05, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid;bis(5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide) is sourced from PubChem (CID 165005733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).