(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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;2-(4,4-difluorocyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C68H80BBrF4N12O8S2 — CID 167563189

About (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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;2-(4,4-difluorocyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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;2-(4,4-difluorocyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 167563189) has the molecular formula C68H80BBrF4N12O8S2 and a molecular weight of 1424.31 g/mol. Its IUPAC name is (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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;2-(4,4-difluorocyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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;2-(4,4-difluorocyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 167563189
• Molecular Formula: C68H80BBrF4N12O8S2
• Molecular Weight: 1424.31 g/mol
• Exact Mass: 1422.49
• IUPAC Name: (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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;2-(4,4-difluorocyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)C[C@@H]2CC[C@H](c3ccccn3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Br)nc3N1C2.CC1(C)C[C@@H]2CC[C@H](c3ccccn3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(C4=CCC(F)(F)CC4)nc3N1C2.CC1(C)OB(C2=CCC(F)(F)CC2)OC1(C)C
• InChI: InChI=1S/C31H34F2N6O3S.C25H27BrN6O3S.C12H19BF2O2/c1-30(2)18-20-9-11-25(24-6-3-4-17-34-24)35-26-7-5-8-27(37-26)43(41,42)38-29(40)22-10-12-23(36-28(22)39(30)19-20)21-13-15-31(32,33)16-14-21;1-25(2)14-16-9-11-19(18-6-3-4-13-27-18)28-21-7-5-8-22(30-21)36(34,35)31-24(33)17-10-12-20(26)29-23(17)32(25)15-16;1-10(2)11(3,4)17-13(16-10)9-5-7-12(14,15)8-6-9/h3-8,10,12-13,17,20,25H,9,11,14-16,18-19H2,1-2H3,(H,35,37)(H,38,40);3-8,10,12-13,16,19H,9,11,14-15H2,1-2H3,(H,28,30)(H,31,33);5H,6-8H2,1-4H3/t20-,25+;16-,19+;/m00./s1
• InChIKey: DXWASWPASVIUTQ-JKKWNSEJSA-N
• XLogP: 13.41
• TPSA: 252.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 4
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1424.31
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	4
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 (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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;2-(4,4-difluorocyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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;2-(4,4-difluorocyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 167563189) is (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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;2-(4,4-difluorocyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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;2-(4,4-difluorocyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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;2-(4,4-difluorocyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)C[C@@H]2CC[C@H](c3ccccn3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Br)nc3N1C2.CC1(C)C[C@@H]2CC[C@H](c3ccccn3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(C4=CCC(F)(F)CC4)nc3N1C2.CC1(C)OB(C2=CCC(F)(F)CC2)OC1(C)C.

What is the InChIKey of (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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;2-(4,4-difluorocyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is DXWASWPASVIUTQ-JKKWNSEJSA-N. The full InChI is InChI=1S/C31H34F2N6O3S.C25H27BrN6O3S.C12H19BF2O2/c1-30(2)18-20-9-11-25(24-6-3-4-17-34-24)35-26-7-5-8-27(37-26)43(41,42)38-29(40)22-10-12-23(36-28(22)39(30)19-20)21-13-15-31(32,33)16-14-21;1-25(2)14-16-9-11-19(18-6-3-4-13-27-18)28-21-7-5-8-22(30-21)36(34,35)31-24(33)17-10-12-20(26)29-23(17)32(25)15-16;1-10(2)11(3,4)17-13(16-10)9-5-7-12(14,15)8-6-9/h3-8,10,12-13,17,20,25H,9,11,14-16,18-19H2,1-2H3,(H,35,37)(H,38,40);3-8,10,12-13,16,19H,9,11,14-15H2,1-2H3,(H,28,30)(H,31,33);5H,6-8H2,1-4H3/t20-,25+;16-,19+;/m00./s1.

What are the key properties of (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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;2-(4,4-difluorocyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

(14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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;2-(4,4-difluorocyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1424.31 g/mol, XLogP of 13.41, 4 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (14S,17R)-8-bromo-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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-(4,4-difluorocyclohexen-1-yl)-12,12-dimethyl-2,2-dioxo-17-pyridin-2-yl-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;2-(4,4-difluorocyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 167563189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).