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

C97H90BBr3ClF5N18O15 — CID 165006988

About bis(6-bromo-5-fluoro-N,N-dimethylpyridine-3-carboxamide);6-bromo-5-fluoropyridine-3-carboxylic acid;cyclopropanecarbonyl chloride;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-amino-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;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;cyclopropanecarbonyl chloride;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-amino-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 165006988) has the molecular formula C97H90BBr3ClF5N18O15 and a molecular weight of 2128.86 g/mol. Its IUPAC name is bis(6-bromo-5-fluoro-N,N-dimethylpyridine-3-carboxamide);6-bromo-5-fluoropyridine-3-carboxylic acid;cyclopropanecarbonyl chloride;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-amino-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;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;cyclopropanecarbonyl chloride;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-amino-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
• PubChem CID: 165006988
• Molecular Formula: C97H90BBr3ClF5N18O15
• Molecular Weight: 2128.86 g/mol
• Exact Mass: 2124.41
• IUPAC Name: bis(6-bromo-5-fluoro-N,N-dimethylpyridine-3-carboxamide);6-bromo-5-fluoropyridine-3-carboxylic acid;cyclopropanecarbonyl chloride;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-amino-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;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.COC(=O)c1cnc(N)c2[nH]c(-c3ncc(C(=O)N(C)C)cc3F)cc12.O=C(Cl)C1CC1.O=C(O)c1cnc(Br)c(F)c1
• InChI: InChI=1S/C31H28FN5O3.C23H22BN3O4.C17H16FN5O3.2C8H8BrFN2O.C6H3BrFNO2.C4H5ClO/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;1-23(2)16(24)8-4-11(18)14(20-6-8)12-5-9-10(17(25)26-3)7-21-15(19)13(9)22-12;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;5-4(6)3-1-2-3/h4-17,35H,18-19H2,1-3H3;2-13,26,29-30H,14-15H2,1H3;4-7,22H,1-3H3,(H2,19,21);2*3-4H,1-2H3;1-2H,(H,10,11);3H,1-2H2
• InChIKey: JCMPCLZZKDNPSR-UHFFFAOYSA-N
• XLogP: 15.74
• TPSA: 437.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2128.86
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', '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;cyclopropanecarbonyl chloride;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-amino-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;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;cyclopropanecarbonyl chloride;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-amino-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 165006988) is bis(6-bromo-5-fluoro-N,N-dimethylpyridine-3-carboxamide);6-bromo-5-fluoropyridine-3-carboxylic acid;cyclopropanecarbonyl chloride;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-amino-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;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;cyclopropanecarbonyl chloride;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-amino-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;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;cyclopropanecarbonyl chloride;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-amino-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;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.COC(=O)c1cnc(N)c2[nH]c(-c3ncc(C(=O)N(C)C)cc3F)cc12.O=C(Cl)C1CC1.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;cyclopropanecarbonyl chloride;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-amino-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?

The InChIKey is JCMPCLZZKDNPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O3.C23H22BN3O4.C17H16FN5O3.2C8H8BrFN2O.C6H3BrFNO2.C4H5ClO/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;1-23(2)16(24)8-4-11(18)14(20-6-8)12-5-9-10(17(25)26-3)7-21-15(19)13(9)22-12;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;5-4(6)3-1-2-3/h4-17,35H,18-19H2,1-3H3;2-13,26,29-30H,14-15H2,1H3;4-7,22H,1-3H3,(H2,19,21);2*3-4H,1-2H3;1-2H,(H,10,11);3H,1-2H2.

What are the key properties of bis(6-bromo-5-fluoro-N,N-dimethylpyridine-3-carboxamide);6-bromo-5-fluoropyridine-3-carboxylic acid;cyclopropanecarbonyl chloride;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-amino-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;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;cyclopropanecarbonyl chloride;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-amino-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 2128.86 g/mol, XLogP of 15.74, 22 rotatable bonds, 7 hydrogen bond donors, and 25 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;cyclopropanecarbonyl chloride;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-amino-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[5-(dimethylcarbamoyl)-3-fluoro-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 165006988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).