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]pyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide

C73H75Br2FN12O11S — CID 161116785

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]pyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide

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]pyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 161116785) has the molecular formula C73H75Br2FN12O11S and a molecular weight of 1507.35 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]pyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide.

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]pyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide
• PubChem CID: 161116785
• Molecular Formula: C73H75Br2FN12O11S
• Molecular Weight: 1507.35 g/mol
• Exact Mass: 1504.37
• 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]pyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide
• SMILES: CCN(CC)c1ncc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)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/C31H30N4O5S.C26H29N5O2.C10H13BrN2O2.C6H3BrFNO2/c1-5-34(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;1-6-31(7-2)25-21(26(32)30(3)4)13-18(15-29-25)17-12-20-22(16-28-24(20)27-14-17)19-10-8-9-11-23(19)33-5;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/h7-19H,5-6H2,1-4H3,(H,36,37);8-16H,6-7H2,1-5H3,(H,27,28);5-6H,3-4H2,1-2H3,(H,14,15);1-2H,(H,10,11)
• InChIKey: UKKOWFDFDKKCGK-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 292.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1507.35
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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]pyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide?

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]pyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide (CID 161116785) 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]pyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide.

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]pyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide?

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]pyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide is CCN(CC)c1ncc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)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]pyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide?

The InChIKey is UKKOWFDFDKKCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O5S.C26H29N5O2.C10H13BrN2O2.C6H3BrFNO2/c1-5-34(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;1-6-31(7-2)25-21(26(32)30(3)4)13-18(15-29-25)17-12-20-22(16-28-24(20)27-14-17)19-10-8-9-11-23(19)33-5;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/h7-19H,5-6H2,1-4H3,(H,36,37);8-16H,6-7H2,1-5H3,(H,27,28);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]pyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide?

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]pyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 1507.35 g/mol, XLogP of 14.78, 21 rotatable bonds, 4 hydrogen bond donors, and 18 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]pyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 161116785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).