3-fluoro-2-hydroxybenzoic acid;3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;methyl 5-bromo-3-fluoro-2-hydroxybenzoate;methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate

C67H54BrF4N5O15S — CID 161075575

About 3-fluoro-2-hydroxybenzoic acid;3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;methyl 5-bromo-3-fluoro-2-hydroxybenzoate;methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate

3-fluoro-2-hydroxybenzoic acid;3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;methyl 5-bromo-3-fluoro-2-hydroxybenzoate;methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate (PubChem CID 161075575) has the molecular formula C67H54BrF4N5O15S and a molecular weight of 1357.15 g/mol. Its IUPAC name is 3-fluoro-2-hydroxybenzoic acid;3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;methyl 5-bromo-3-fluoro-2-hydroxybenzoate;methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate.

Molecular Properties

• Compound Name: 3-fluoro-2-hydroxybenzoic acid;3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;methyl 5-bromo-3-fluoro-2-hydroxybenzoate;methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate
• PubChem CID: 161075575
• Molecular Formula: C67H54BrF4N5O15S
• Molecular Weight: 1357.15 g/mol
• Exact Mass: 1355.25
• IUPAC Name: 3-fluoro-2-hydroxybenzoic acid;3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;methyl 5-bromo-3-fluoro-2-hydroxybenzoate;methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate
• SMILES: COC(=O)c1cc(-c2cnc3c(c2)c(-c2ccccc2OC)cn3S(=O)(=O)c2ccc(C)cc2)cc(F)c1O.COC(=O)c1cc(Br)cc(F)c1O.COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(O)c(C(=O)N(C)C)c3)cc12.O=C(O)c1cccc(F)c1O
• InChI: InChI=1S/C29H23FN2O6S.C23H20FN3O3.C8H6BrFO3.C7H5FO3/c1-17-8-10-20(11-9-17)39(35,36)32-16-24(21-6-4-5-7-26(21)37-2)22-13-19(15-31-28(22)32)18-12-23(29(34)38-3)27(33)25(30)14-18;1-27(2)23(29)17-8-13(10-19(24)21(17)28)14-9-16-18(12-26-22(16)25-11-14)15-6-4-5-7-20(15)30-3;1-13-8(12)5-2-4(9)3-6(10)7(5)11;8-5-3-1-2-4(6(5)9)7(10)11/h4-16,33H,1-3H3;4-12,28H,1-3H3,(H,25,26);2-3,11H,1H3;1-3,9H,(H,10,11)
• InChIKey: UFFLKLCFLCXMGN-UHFFFAOYSA-N
• XLogP: 13.32
• TPSA: 290.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1357.15
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-hydroxybenzoic acid;3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;methyl 5-bromo-3-fluoro-2-hydroxybenzoate;methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate?

The IUPAC name of 3-fluoro-2-hydroxybenzoic acid;3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;methyl 5-bromo-3-fluoro-2-hydroxybenzoate;methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate (CID 161075575) is 3-fluoro-2-hydroxybenzoic acid;3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;methyl 5-bromo-3-fluoro-2-hydroxybenzoate;methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate.

What is the SMILES notation for 3-fluoro-2-hydroxybenzoic acid;3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;methyl 5-bromo-3-fluoro-2-hydroxybenzoate;methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate?

The canonical SMILES for 3-fluoro-2-hydroxybenzoic acid;3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;methyl 5-bromo-3-fluoro-2-hydroxybenzoate;methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate is COC(=O)c1cc(-c2cnc3c(c2)c(-c2ccccc2OC)cn3S(=O)(=O)c2ccc(C)cc2)cc(F)c1O.COC(=O)c1cc(Br)cc(F)c1O.COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(O)c(C(=O)N(C)C)c3)cc12.O=C(O)c1cccc(F)c1O.

What is the InChIKey of 3-fluoro-2-hydroxybenzoic acid;3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;methyl 5-bromo-3-fluoro-2-hydroxybenzoate;methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate?

The InChIKey is UFFLKLCFLCXMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN2O6S.C23H20FN3O3.C8H6BrFO3.C7H5FO3/c1-17-8-10-20(11-9-17)39(35,36)32-16-24(21-6-4-5-7-26(21)37-2)22-13-19(15-31-28(22)32)18-12-23(29(34)38-3)27(33)25(30)14-18;1-27(2)23(29)17-8-13(10-19(24)21(17)28)14-9-16-18(12-26-22(16)25-11-14)15-6-4-5-7-20(15)30-3;1-13-8(12)5-2-4(9)3-6(10)7(5)11;8-5-3-1-2-4(6(5)9)7(10)11/h4-16,33H,1-3H3;4-12,28H,1-3H3,(H,25,26);2-3,11H,1H3;1-3,9H,(H,10,11).

What are the key properties of 3-fluoro-2-hydroxybenzoic acid;3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;methyl 5-bromo-3-fluoro-2-hydroxybenzoate;methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate?

3-fluoro-2-hydroxybenzoic acid;3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;methyl 5-bromo-3-fluoro-2-hydroxybenzoate;methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate has a molecular weight of 1357.15 g/mol, XLogP of 13.32, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-2-hydroxybenzoic acid;3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;methyl 5-bromo-3-fluoro-2-hydroxybenzoate;methyl 3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate is sourced from PubChem (CID 161075575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).