(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;(14S,17R)-8-(4,4-difluorocyclohexyl)-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

C62H70F4N12O6S2 — CID 167538158

About (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;(14S,17R)-8-(4,4-difluorocyclohexyl)-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;(14S,17R)-8-(4,4-difluorocyclohexyl)-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 (PubChem CID 167538158) has the molecular formula C62H70F4N12O6S2 and a molecular weight of 1219.45 g/mol. Its IUPAC name is (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;(14S,17R)-8-(4,4-difluorocyclohexyl)-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.

Molecular Properties

• Compound Name: (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;(14S,17R)-8-(4,4-difluorocyclohexyl)-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
• PubChem CID: 167538158
• Molecular Formula: C62H70F4N12O6S2
• Molecular Weight: 1219.45 g/mol
• Exact Mass: 1218.49
• IUPAC Name: (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;(14S,17R)-8-(4,4-difluorocyclohexyl)-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
• SMILES: 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)C[C@@H]2CC[C@H](c3ccccn3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(C4CCC(F)(F)CC4)nc3N1C2
• InChI: InChI=1S/C31H36F2N6O3S.C31H34F2N6O3S/c2*1-30(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/h3-8,10,12,17,20-21,25H,9,11,13-16,18-19H2,1-2H3,(H,35,37)(H,38,40);3-8,10,12-13,17,20,25H,9,11,14-16,18-19H2,1-2H3,(H,35,37)(H,38,40)/t2*20-,25+/m00/s1
• InChIKey: AUZFWNBAAGFAOJ-PQBBDLFQSA-N
• XLogP: 11.58
• TPSA: 234.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.45
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (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;(14S,17R)-8-(4,4-difluorocyclohexyl)-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?

The IUPAC name of (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;(14S,17R)-8-(4,4-difluorocyclohexyl)-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 (CID 167538158) is (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;(14S,17R)-8-(4,4-difluorocyclohexyl)-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.

What is the SMILES notation for (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;(14S,17R)-8-(4,4-difluorocyclohexyl)-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?

The canonical SMILES for (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;(14S,17R)-8-(4,4-difluorocyclohexyl)-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 is 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)C[C@@H]2CC[C@H](c3ccccn3)Nc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(C4CCC(F)(F)CC4)nc3N1C2.

What is the InChIKey of (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;(14S,17R)-8-(4,4-difluorocyclohexyl)-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?

The InChIKey is AUZFWNBAAGFAOJ-PQBBDLFQSA-N. The full InChI is InChI=1S/C31H36F2N6O3S.C31H34F2N6O3S/c2*1-30(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/h3-8,10,12,17,20-21,25H,9,11,13-16,18-19H2,1-2H3,(H,35,37)(H,38,40);3-8,10,12-13,17,20,25H,9,11,14-16,18-19H2,1-2H3,(H,35,37)(H,38,40)/t2*20-,25+/m00/s1.

What are the key properties of (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;(14S,17R)-8-(4,4-difluorocyclohexyl)-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;(14S,17R)-8-(4,4-difluorocyclohexyl)-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 has a molecular weight of 1219.45 g/mol, XLogP of 11.58, 4 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (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;(14S,17R)-8-(4,4-difluorocyclohexyl)-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 is sourced from PubChem (CID 167538158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).