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

C39H37Br2F3N8O4 — CID 159722539

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

5-bromo-2-fluoro-4-methylbenzoic acid;(5-bromo-2-fluoro-4-methylphenyl)methanol;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide (PubChem CID 159722539) has the molecular formula C39H37Br2F3N8O4 and a molecular weight of 898.58 g/mol. Its IUPAC name is 5-bromo-2-fluoro-4-methylbenzoic acid;(5-bromo-2-fluoro-4-methylphenyl)methanol;5-(4-cyclopropylimidazol-1-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-bromo-2-fluoro-4-methylphenyl)methanol;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide
• PubChem CID: 159722539
• Molecular Formula: C39H37Br2F3N8O4
• Molecular Weight: 898.58 g/mol
• Exact Mass: 896.13
• IUPAC Name: 5-bromo-2-fluoro-4-methylbenzoic acid;(5-bromo-2-fluoro-4-methylphenyl)methanol;5-(4-cyclopropylimidazol-1-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-n1cnc(C2CC2)c1.Cc1cc(F)c(C(=O)O)cc1Br.Cc1cc(F)c(CO)cc1Br
• InChI: InChI=1S/C23H23FN8O.C8H6BrFO2.C8H8BrFO/c1-13(2)32-22(28-29-30-32)18-5-4-6-21(26-18)27-23(33)16-10-20(14(3)9-17(16)24)31-11-19(25-12-31)15-7-8-15;1-4-2-7(10)5(8(11)12)3-6(4)9;1-5-2-8(10)6(4-11)3-7(5)9/h4-6,9-13,15H,7-8H2,1-3H3,(H,26,27,33);2-3H,1H3,(H,11,12);2-3,11H,4H2,1H3
• InChIKey: NAFJNBYWIJXCJG-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 160.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.58
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-4-methylbenzoic acid;(5-bromo-2-fluoro-4-methylphenyl)methanol;5-(4-cyclopropylimidazol-1-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-bromo-2-fluoro-4-methylphenyl)methanol;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide (CID 159722539) is 5-bromo-2-fluoro-4-methylbenzoic acid;(5-bromo-2-fluoro-4-methylphenyl)methanol;5-(4-cyclopropylimidazol-1-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-bromo-2-fluoro-4-methylphenyl)methanol;5-(4-cyclopropylimidazol-1-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-bromo-2-fluoro-4-methylphenyl)methanol;5-(4-cyclopropylimidazol-1-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-n1cnc(C2CC2)c1.Cc1cc(F)c(C(=O)O)cc1Br.Cc1cc(F)c(CO)cc1Br.

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

The InChIKey is NAFJNBYWIJXCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN8O.C8H6BrFO2.C8H8BrFO/c1-13(2)32-22(28-29-30-32)18-5-4-6-21(26-18)27-23(33)16-10-20(14(3)9-17(16)24)31-11-19(25-12-31)15-7-8-15;1-4-2-7(10)5(8(11)12)3-6(4)9;1-5-2-8(10)6(4-11)3-7(5)9/h4-6,9-13,15H,7-8H2,1-3H3,(H,26,27,33);2-3H,1H3,(H,11,12);2-3,11H,4H2,1H3.

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

5-bromo-2-fluoro-4-methylbenzoic acid;(5-bromo-2-fluoro-4-methylphenyl)methanol;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide has a molecular weight of 898.58 g/mol, XLogP of 9.06, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-fluoro-4-methylbenzoic acid;(5-bromo-2-fluoro-4-methylphenyl)methanol;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 159722539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).