3,3-dimethylbutan-1-ol;(14S,17R)-8-[6-(3,3-dimethylbutoxy)-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-(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

C74H85F7N14O8S2 — CID 167589097

About 3,3-dimethylbutan-1-ol;(14S,17R)-8-[6-(3,3-dimethylbutoxy)-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-(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

3,3-dimethylbutan-1-ol;(14S,17R)-8-[6-(3,3-dimethylbutoxy)-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-(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 167589097) has the molecular formula C74H85F7N14O8S2 and a molecular weight of 1495.70 g/mol. Its IUPAC name is 3,3-dimethylbutan-1-ol;(14S,17R)-8-[6-(3,3-dimethylbutoxy)-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-(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: 3,3-dimethylbutan-1-ol;(14S,17R)-8-[6-(3,3-dimethylbutoxy)-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-(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: 167589097
• Molecular Formula: C74H85F7N14O8S2
• Molecular Weight: 1495.70 g/mol
• Exact Mass: 1494.60
• IUPAC Name: 3,3-dimethylbutan-1-ol;(14S,17R)-8-[6-(3,3-dimethylbutoxy)-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-(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: CC(C)(C)CCO.CC(C)(C)CCOc1cccc(-c2ccc3c(n2)N2C[C@@H](CC[C@H](c4cccc(C(F)(F)F)n4)Nc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)n1.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
• InChI: InChI=1S/C37H42F3N7O4S.C31H29F4N7O3S.C6H14O/c1-35(2,3)19-20-51-31-13-7-10-26(43-31)28-18-16-24-33(44-28)47-22-23(21-36(47,4)5)15-17-27(25-9-6-11-29(41-25)37(38,39)40)42-30-12-8-14-32(45-30)52(49,50)46-34(24)48;1-30(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;1-6(2,3)4-5-7/h6-14,16,18,23,27H,15,17,19-22H2,1-5H3,(H,42,45)(H,46,48);3-11,13,15,18,22H,12,14,16-17H2,1-2H3,(H,38,40)(H,41,43);7H,4-5H2,1-3H3/t23-,27+;18-,22+;/m00./s1
• InChIKey: IEQTVHSILAGPKL-XJPHRZHCSA-N
• XLogP: 14.61
• TPSA: 289.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1495.70
LogP ≤ 5	14.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-1-ol;(14S,17R)-8-[6-(3,3-dimethylbutoxy)-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-(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 3,3-dimethylbutan-1-ol;(14S,17R)-8-[6-(3,3-dimethylbutoxy)-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-(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 167589097) is 3,3-dimethylbutan-1-ol;(14S,17R)-8-[6-(3,3-dimethylbutoxy)-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-(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 3,3-dimethylbutan-1-ol;(14S,17R)-8-[6-(3,3-dimethylbutoxy)-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-(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 3,3-dimethylbutan-1-ol;(14S,17R)-8-[6-(3,3-dimethylbutoxy)-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-(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 CC(C)(C)CCO.CC(C)(C)CCOc1cccc(-c2ccc3c(n2)N2C[C@@H](CC[C@H](c4cccc(C(F)(F)F)n4)Nc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)n1.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.

What is the InChIKey of 3,3-dimethylbutan-1-ol;(14S,17R)-8-[6-(3,3-dimethylbutoxy)-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-(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 IEQTVHSILAGPKL-XJPHRZHCSA-N. The full InChI is InChI=1S/C37H42F3N7O4S.C31H29F4N7O3S.C6H14O/c1-35(2,3)19-20-51-31-13-7-10-26(43-31)28-18-16-24-33(44-28)47-22-23(21-36(47,4)5)15-17-27(25-9-6-11-29(41-25)37(38,39)40)42-30-12-8-14-32(45-30)52(49,50)46-34(24)48;1-30(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;1-6(2,3)4-5-7/h6-14,16,18,23,27H,15,17,19-22H2,1-5H3,(H,42,45)(H,46,48);3-11,13,15,18,22H,12,14,16-17H2,1-2H3,(H,38,40)(H,41,43);7H,4-5H2,1-3H3/t23-,27+;18-,22+;/m00./s1.

What are the key properties of 3,3-dimethylbutan-1-ol;(14S,17R)-8-[6-(3,3-dimethylbutoxy)-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-(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?

3,3-dimethylbutan-1-ol;(14S,17R)-8-[6-(3,3-dimethylbutoxy)-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-(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 1495.70 g/mol, XLogP of 14.61, 8 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethylbutan-1-ol;(14S,17R)-8-[6-(3,3-dimethylbutoxy)-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-(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 167589097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).