(14S,17R)-8-bromo-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(4-tert-butyl-2-pyridinyl)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(6-fluoro-2-pyridinyl)boronic acid

C68H78BBrF2N14O8S2 — CID 167544788

About (14S,17R)-8-bromo-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(4-tert-butyl-2-pyridinyl)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(6-fluoro-2-pyridinyl)boronic acid

(14S,17R)-8-bromo-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(4-tert-butyl-2-pyridinyl)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(6-fluoro-2-pyridinyl)boronic acid (PubChem CID 167544788) has the molecular formula C68H78BBrF2N14O8S2 and a molecular weight of 1412.31 g/mol. Its IUPAC name is (14S,17R)-8-bromo-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(4-tert-butyl-2-pyridinyl)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(6-fluoro-2-pyridinyl)boronic acid.

Molecular Properties

• Compound Name: (14S,17R)-8-bromo-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(4-tert-butyl-2-pyridinyl)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(6-fluoro-2-pyridinyl)boronic acid
• PubChem CID: 167544788
• Molecular Formula: C68H78BBrF2N14O8S2
• Molecular Weight: 1412.31 g/mol
• Exact Mass: 1410.48
• IUPAC Name: (14S,17R)-8-bromo-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(4-tert-butyl-2-pyridinyl)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(6-fluoro-2-pyridinyl)boronic acid
• SMILES: CC(C)(C)c1ccnc([C@H]2CC[C@@H]3CN(c4nc(-c5cccc(F)n5)ccc4C(=O)NS(=O)(=O)c4cccc(n4)N2)C(C)(C)C3)c1.CC(C)(C)c1ccnc([C@H]2CC[C@@H]3CN(c4nc(Br)ccc4C(=O)NS(=O)(=O)c4cccc(n4)N2)C(C)(C)C3)c1.OB(O)c1cccc(F)n1
• InChI: InChI=1S/C34H38FN7O3S.C29H35BrN6O3S.C5H5BFNO2/c1-33(2,3)22-16-17-36-27(18-22)26-14-12-21-19-34(4,5)42(20-21)31-23(13-15-25(39-31)24-8-6-9-28(35)37-24)32(43)41-46(44,45)30-11-7-10-29(38-26)40-30;1-28(2,3)19-13-14-31-22(15-19)21-11-9-18-16-29(4,5)36(17-18)26-20(10-12-23(30)33-26)27(37)35-40(38,39)25-8-6-7-24(32-21)34-25;7-5-3-1-2-4(8-5)6(9)10/h6-11,13,15-18,21,26H,12,14,19-20H2,1-5H3,(H,38,40)(H,41,43);6-8,10,12-15,18,21H,9,11,16-17H2,1-5H3,(H,32,34)(H,35,37);1-3,9-10H/t21-,26+;18-,21+;/m00./s1
• InChIKey: BQMOKEAKJAVQOO-SZQHTQRSSA-N
• XLogP: 10.54
• TPSA: 300.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 4
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1412.31
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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 (14S,17R)-8-bromo-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(4-tert-butyl-2-pyridinyl)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(6-fluoro-2-pyridinyl)boronic acid?

The IUPAC name of (14S,17R)-8-bromo-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(4-tert-butyl-2-pyridinyl)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(6-fluoro-2-pyridinyl)boronic acid (CID 167544788) is (14S,17R)-8-bromo-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(4-tert-butyl-2-pyridinyl)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(6-fluoro-2-pyridinyl)boronic acid.

What is the SMILES notation for (14S,17R)-8-bromo-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(4-tert-butyl-2-pyridinyl)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(6-fluoro-2-pyridinyl)boronic acid?

The canonical SMILES for (14S,17R)-8-bromo-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(4-tert-butyl-2-pyridinyl)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(6-fluoro-2-pyridinyl)boronic acid is CC(C)(C)c1ccnc([C@H]2CC[C@@H]3CN(c4nc(-c5cccc(F)n5)ccc4C(=O)NS(=O)(=O)c4cccc(n4)N2)C(C)(C)C3)c1.CC(C)(C)c1ccnc([C@H]2CC[C@@H]3CN(c4nc(Br)ccc4C(=O)NS(=O)(=O)c4cccc(n4)N2)C(C)(C)C3)c1.OB(O)c1cccc(F)n1.

What is the InChIKey of (14S,17R)-8-bromo-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(4-tert-butyl-2-pyridinyl)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(6-fluoro-2-pyridinyl)boronic acid?

The InChIKey is BQMOKEAKJAVQOO-SZQHTQRSSA-N. The full InChI is InChI=1S/C34H38FN7O3S.C29H35BrN6O3S.C5H5BFNO2/c1-33(2,3)22-16-17-36-27(18-22)26-14-12-21-19-34(4,5)42(20-21)31-23(13-15-25(39-31)24-8-6-9-28(35)37-24)32(43)41-46(44,45)30-11-7-10-29(38-26)40-30;1-28(2,3)19-13-14-31-22(15-19)21-11-9-18-16-29(4,5)36(17-18)26-20(10-12-23(30)33-26)27(37)35-40(38,39)25-8-6-7-24(32-21)34-25;7-5-3-1-2-4(8-5)6(9)10/h6-11,13,15-18,21,26H,12,14,19-20H2,1-5H3,(H,38,40)(H,41,43);6-8,10,12-15,18,21H,9,11,16-17H2,1-5H3,(H,32,34)(H,35,37);1-3,9-10H/t21-,26+;18-,21+;/m00./s1.

What are the key properties of (14S,17R)-8-bromo-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(4-tert-butyl-2-pyridinyl)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(6-fluoro-2-pyridinyl)boronic acid?

(14S,17R)-8-bromo-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(4-tert-butyl-2-pyridinyl)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(6-fluoro-2-pyridinyl)boronic acid has a molecular weight of 1412.31 g/mol, XLogP of 10.54, 4 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (14S,17R)-8-bromo-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S,17R)-17-(4-tert-butyl-2-pyridinyl)-8-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(6-fluoro-2-pyridinyl)boronic acid is sourced from PubChem (CID 167544788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).