5-bromo-2-(diethylamino)pyridine-3-carboxylic acid;5-bromo-2-fluoropyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid

C80H81Br2FN12O13S2 — CID 157473797

About 5-bromo-2-(diethylamino)pyridine-3-carboxylic acid;5-bromo-2-fluoropyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid

5-bromo-2-(diethylamino)pyridine-3-carboxylic acid;5-bromo-2-fluoropyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid (PubChem CID 157473797) has the molecular formula C80H81Br2FN12O13S2 and a molecular weight of 1661.54 g/mol. Its IUPAC name is 5-bromo-2-(diethylamino)pyridine-3-carboxylic acid;5-bromo-2-fluoropyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-bromo-2-(diethylamino)pyridine-3-carboxylic acid;5-bromo-2-fluoropyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
• PubChem CID: 157473797
• Molecular Formula: C80H81Br2FN12O13S2
• Molecular Weight: 1661.54 g/mol
• Exact Mass: 1658.38
• IUPAC Name: 5-bromo-2-(diethylamino)pyridine-3-carboxylic acid;5-bromo-2-fluoropyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
• SMILES: CCN(CC)c1ncc(-c2cnc3c(c2)c(-c2ccccc2OC)cn3S(=O)(=O)c2ccc(C)cc2)cc1C(=O)N(C)C.CCN(CC)c1ncc(-c2cnc3c(c2)c(-c2ccccc2OC)cn3S(=O)(=O)c2ccc(C)cc2)cc1C(=O)O.CCN(CC)c1ncc(Br)cc1C(=O)O.O=C(O)c1cc(Br)cnc1F
• InChI: InChI=1S/C33H35N5O4S.C31H30N4O5S.C10H13BrN2O2.C6H3BrFNO2/c1-7-37(8-2)31-28(33(39)36(4)5)18-24(19-34-31)23-17-27-29(26-11-9-10-12-30(26)42-6)21-38(32(27)35-20-23)43(40,41)25-15-13-22(3)14-16-25;1-5-34(6-2)29-26(31(36)37)16-22(17-32-29)21-15-25-27(24-9-7-8-10-28(24)40-4)19-35(30(25)33-18-21)41(38,39)23-13-11-20(3)12-14-23;1-3-13(4-2)9-8(10(14)15)5-7(11)6-12-9;7-3-1-4(6(10)11)5(8)9-2-3/h9-21H,7-8H2,1-6H3;7-19H,5-6H2,1-4H3,(H,36,37);5-6H,3-4H2,1-2H3,(H,14,15);1-2H,(H,10,11)
• InChIKey: BVIPLSRKPGMXID-UHFFFAOYSA-N
• XLogP: 15.80
• TPSA: 315.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1661.54
LogP ≤ 5	15.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(diethylamino)pyridine-3-carboxylic acid;5-bromo-2-fluoropyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid?

The IUPAC name of 5-bromo-2-(diethylamino)pyridine-3-carboxylic acid;5-bromo-2-fluoropyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid (CID 157473797) is 5-bromo-2-(diethylamino)pyridine-3-carboxylic acid;5-bromo-2-fluoropyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-bromo-2-(diethylamino)pyridine-3-carboxylic acid;5-bromo-2-fluoropyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-bromo-2-(diethylamino)pyridine-3-carboxylic acid;5-bromo-2-fluoropyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid is CCN(CC)c1ncc(-c2cnc3c(c2)c(-c2ccccc2OC)cn3S(=O)(=O)c2ccc(C)cc2)cc1C(=O)N(C)C.CCN(CC)c1ncc(-c2cnc3c(c2)c(-c2ccccc2OC)cn3S(=O)(=O)c2ccc(C)cc2)cc1C(=O)O.CCN(CC)c1ncc(Br)cc1C(=O)O.O=C(O)c1cc(Br)cnc1F.

What is the InChIKey of 5-bromo-2-(diethylamino)pyridine-3-carboxylic acid;5-bromo-2-fluoropyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid?

The InChIKey is BVIPLSRKPGMXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O4S.C31H30N4O5S.C10H13BrN2O2.C6H3BrFNO2/c1-7-37(8-2)31-28(33(39)36(4)5)18-24(19-34-31)23-17-27-29(26-11-9-10-12-30(26)42-6)21-38(32(27)35-20-23)43(40,41)25-15-13-22(3)14-16-25;1-5-34(6-2)29-26(31(36)37)16-22(17-32-29)21-15-25-27(24-9-7-8-10-28(24)40-4)19-35(30(25)33-18-21)41(38,39)23-13-11-20(3)12-14-23;1-3-13(4-2)9-8(10(14)15)5-7(11)6-12-9;7-3-1-4(6(10)11)5(8)9-2-3/h9-21H,7-8H2,1-6H3;7-19H,5-6H2,1-4H3,(H,36,37);5-6H,3-4H2,1-2H3,(H,14,15);1-2H,(H,10,11).

What are the key properties of 5-bromo-2-(diethylamino)pyridine-3-carboxylic acid;5-bromo-2-fluoropyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid?

5-bromo-2-(diethylamino)pyridine-3-carboxylic acid;5-bromo-2-fluoropyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 1661.54 g/mol, XLogP of 15.80, 23 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-(diethylamino)pyridine-3-carboxylic acid;5-bromo-2-fluoropyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 157473797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).