(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-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-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-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

C62H60BBrF8N14O8S2 — CID 167684627

About (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-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-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-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)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-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-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-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 (PubChem CID 167684627) has the molecular formula C62H60BBrF8N14O8S2 and a molecular weight of 1436.09 g/mol. Its IUPAC name is (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-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-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-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.

Molecular Properties

• Compound Name: (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-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-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-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
• PubChem CID: 167684627
• Molecular Formula: C62H60BBrF8N14O8S2
• Molecular Weight: 1436.09 g/mol
• Exact Mass: 1434.33
• IUPAC Name: (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-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-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-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
• SMILES: CC1(C)C[C@@H]2CC[C@H](c3cccc(C(F)(F)F)n3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-c4cccc(F)n4)nc3N1C2.CC1(C)C[C@@H]2CC[C@H](c3cccc(C(F)(F)F)n3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Br)nc3N1C2.OB(O)c1cccc(F)n1
• InChI: InChI=1S/C31H29F4N7O3S.C26H26BrF3N6O3S.C5H5BFNO2/c1-30(2)16-18-12-14-22(20-6-3-8-24(36-20)31(33,34)35)38-26-10-5-11-27(40-26)46(44,45)41-29(43)19-13-15-23(39-28(19)42(30)17-18)21-7-4-9-25(32)37-21;1-25(2)13-15-9-11-18(17-5-3-6-19(31-17)26(28,29)30)32-21-7-4-8-22(34-21)40(38,39)35-24(37)16-10-12-20(27)33-23(16)36(25)14-15;7-5-3-1-2-4(8-5)6(9)10/h3-11,13,15,18,22H,12,14,16-17H2,1-2H3,(H,38,40)(H,41,43);3-8,10,12,15,18H,9,11,13-14H2,1-2H3,(H,32,34)(H,35,37);1-3,9-10H/t18-,22+;15-,18+;/m00./s1
• InChIKey: WANYFNMHWRLOKI-LACUBRIESA-N
• XLogP: 9.99
• 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	1436.09
LogP ≤ 5	9.99
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-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-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-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-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?

The IUPAC name of (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-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-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-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 (CID 167684627) is (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-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-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-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.

What is the SMILES notation for (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-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-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-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?

The canonical SMILES for (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-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-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-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 is CC1(C)C[C@@H]2CC[C@H](c3cccc(C(F)(F)F)n3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-c4cccc(F)n4)nc3N1C2.CC1(C)C[C@@H]2CC[C@H](c3cccc(C(F)(F)F)n3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Br)nc3N1C2.OB(O)c1cccc(F)n1.

What is the InChIKey of (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-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-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-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?

The InChIKey is WANYFNMHWRLOKI-LACUBRIESA-N. The full InChI is InChI=1S/C31H29F4N7O3S.C26H26BrF3N6O3S.C5H5BFNO2/c1-30(2)16-18-12-14-22(20-6-3-8-24(36-20)31(33,34)35)38-26-10-5-11-27(40-26)46(44,45)41-29(43)19-13-15-23(39-28(19)42(30)17-18)21-7-4-9-25(32)37-21;1-25(2)13-15-9-11-18(17-5-3-6-19(31-17)26(28,29)30)32-21-7-4-8-22(34-21)40(38,39)35-24(37)16-10-12-20(27)33-23(16)36(25)14-15;7-5-3-1-2-4(8-5)6(9)10/h3-11,13,15,18,22H,12,14,16-17H2,1-2H3,(H,38,40)(H,41,43);3-8,10,12,15,18H,9,11,13-14H2,1-2H3,(H,32,34)(H,35,37);1-3,9-10H/t18-,22+;15-,18+;/m00./s1.

What are the key properties of (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-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-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-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)-8-bromo-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-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-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-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 has a molecular weight of 1436.09 g/mol, XLogP of 9.99, 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-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-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-(6-fluoro-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-17-[6-(trifluoromethyl)-2-pyridinyl]-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 is sourced from PubChem (CID 167684627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).