bis(6-bromo-5-fluoro-N,N-dimethylpyridine-3-carboxamide);6-bromo-5-fluoropyridine-3-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

C76H69BBr3F4N13O11 — CID 159185553

About bis(6-bromo-5-fluoro-N,N-dimethylpyridine-3-carboxamide);6-bromo-5-fluoropyridine-3-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

bis(6-bromo-5-fluoro-N,N-dimethylpyridine-3-carboxamide);6-bromo-5-fluoropyridine-3-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 159185553) has the molecular formula C76H69BBr3F4N13O11 and a molecular weight of 1666.98 g/mol. Its IUPAC name is bis(6-bromo-5-fluoro-N,N-dimethylpyridine-3-carboxamide);6-bromo-5-fluoropyridine-3-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: bis(6-bromo-5-fluoro-N,N-dimethylpyridine-3-carboxamide);6-bromo-5-fluoropyridine-3-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
• PubChem CID: 159185553
• Molecular Formula: C76H69BBr3F4N13O11
• Molecular Weight: 1666.98 g/mol
• Exact Mass: 1663.28
• IUPAC Name: bis(6-bromo-5-fluoro-N,N-dimethylpyridine-3-carboxamide);6-bromo-5-fluoropyridine-3-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
• SMILES: CN(C)C(=O)c1cnc(Br)c(F)c1.CN(C)C(=O)c1cnc(Br)c(F)c1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ncc(C(=O)N(C)C)cc3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.O=C(O)c1cnc(Br)c(F)c1
• InChI: InChI=1S/C31H28FN5O3.C23H22BN3O4.2C8H8BrFN2O.C6H3BrFNO2/c1-36(2)30(38)22-14-25(32)28(33-16-22)26-15-23-24(31(39)40-3)17-34-29(27(23)35-26)37(18-20-10-6-4-7-11-20)19-21-12-8-5-9-13-21;1-31-23(28)19-13-25-22(21-18(19)12-20(26-21)24(29)30)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;2*1-12(2)8(13)5-3-6(10)7(9)11-4-5;7-5-4(8)1-3(2-9-5)6(10)11/h4-17,35H,18-19H2,1-3H3;2-13,26,29-30H,14-15H2,1H3;2*3-4H,1-2H3;1-2H,(H,10,11)
• InChIKey: KNLCPQCFJDGEFQ-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 306.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1666.98
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(6-bromo-5-fluoro-N,N-dimethylpyridine-3-carboxamide);6-bromo-5-fluoropyridine-3-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The IUPAC name of bis(6-bromo-5-fluoro-N,N-dimethylpyridine-3-carboxamide);6-bromo-5-fluoropyridine-3-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 159185553) is bis(6-bromo-5-fluoro-N,N-dimethylpyridine-3-carboxamide);6-bromo-5-fluoropyridine-3-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

What is the SMILES notation for bis(6-bromo-5-fluoro-N,N-dimethylpyridine-3-carboxamide);6-bromo-5-fluoropyridine-3-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The canonical SMILES for bis(6-bromo-5-fluoro-N,N-dimethylpyridine-3-carboxamide);6-bromo-5-fluoropyridine-3-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is CN(C)C(=O)c1cnc(Br)c(F)c1.CN(C)C(=O)c1cnc(Br)c(F)c1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ncc(C(=O)N(C)C)cc3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.O=C(O)c1cnc(Br)c(F)c1.

What is the InChIKey of bis(6-bromo-5-fluoro-N,N-dimethylpyridine-3-carboxamide);6-bromo-5-fluoropyridine-3-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The InChIKey is KNLCPQCFJDGEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O3.C23H22BN3O4.2C8H8BrFN2O.C6H3BrFNO2/c1-36(2)30(38)22-14-25(32)28(33-16-22)26-15-23-24(31(39)40-3)17-34-29(27(23)35-26)37(18-20-10-6-4-7-11-20)19-21-12-8-5-9-13-21;1-31-23(28)19-13-25-22(21-18(19)12-20(26-21)24(29)30)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;2*1-12(2)8(13)5-3-6(10)7(9)11-4-5;7-5-4(8)1-3(2-9-5)6(10)11/h4-17,35H,18-19H2,1-3H3;2-13,26,29-30H,14-15H2,1H3;2*3-4H,1-2H3;1-2H,(H,10,11).

What are the key properties of bis(6-bromo-5-fluoro-N,N-dimethylpyridine-3-carboxamide);6-bromo-5-fluoropyridine-3-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

bis(6-bromo-5-fluoro-N,N-dimethylpyridine-3-carboxamide);6-bromo-5-fluoropyridine-3-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 1666.98 g/mol, XLogP of 12.75, 18 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(6-bromo-5-fluoro-N,N-dimethylpyridine-3-carboxamide);6-bromo-5-fluoropyridine-3-carboxylic acid;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 159185553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).