(14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-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 hydrogen

C62H83F3N14O6S2 — CID 167698010

About (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-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 hydrogen

(14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-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 hydrogen (PubChem CID 167698010) has the molecular formula C62H83F3N14O6S2 and a molecular weight of 1241.57 g/mol. Its IUPAC name is (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-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 hydrogen.

Molecular Properties

• Compound Name: (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-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 hydrogen
• PubChem CID: 167698010
• Molecular Formula: C62H83F3N14O6S2
• Molecular Weight: 1241.57 g/mol
• Exact Mass: 1240.60
• IUPAC Name: (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-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 hydrogen
• SMILES: CC(C)(C)c1ccc2c(n1)N1C[C@@H](CC[C@H](c3cccc(CN)n3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CC[C@H](c3cccc(CNCC(F)(F)F)n3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.[H][H].[H][H]
• InChI: InChI=1S/C32H40F3N7O3S.C30H39N7O3S.2H2/c1-30(2,3)25-15-13-22-28(39-25)42-18-20(16-31(42,4)5)12-14-24(23-9-6-8-21(37-23)17-36-19-32(33,34)35)38-26-10-7-11-27(40-26)46(44,45)41-29(22)43;1-29(2,3)24-15-13-21-27(34-24)37-18-19(16-30(37,4)5)12-14-23(22-9-6-8-20(17-31)32-22)33-25-10-7-11-26(35-25)41(39,40)36-28(21)38;;/h6-11,13,15,20,24,36H,12,14,16-19H2,1-5H3,(H,38,40)(H,41,43);6-11,13,15,19,23H,12,14,16-18,31H2,1-5H3,(H,33,35)(H,36,38);2*1H/t20-,24+;19-,23+;;/m00../s1
• InChIKey: XYMFJDDRZMIRBT-RFSFOLNZSA-N
• XLogP: 10.28
• TPSA: 272.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1241.57
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-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 hydrogen?

The IUPAC name of (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-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 hydrogen (CID 167698010) is (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-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 hydrogen.

What is the SMILES notation for (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-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 hydrogen?

The canonical SMILES for (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-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 hydrogen is CC(C)(C)c1ccc2c(n1)N1C[C@@H](CC[C@H](c3cccc(CN)n3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.CC(C)(C)c1ccc2c(n1)N1C[C@@H](CC[C@H](c3cccc(CNCC(F)(F)F)n3)Nc3cccc(n3)S(=O)(=O)NC2=O)CC1(C)C.[H][H].[H][H].

What is the InChIKey of (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-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 hydrogen?

The InChIKey is XYMFJDDRZMIRBT-RFSFOLNZSA-N. The full InChI is InChI=1S/C32H40F3N7O3S.C30H39N7O3S.2H2/c1-30(2,3)25-15-13-22-28(39-25)42-18-20(16-31(42,4)5)12-14-24(23-9-6-8-21(37-23)17-36-19-32(33,34)35)38-26-10-7-11-27(40-26)46(44,45)41-29(22)43;1-29(2,3)24-15-13-21-27(34-24)37-18-19(16-30(37,4)5)12-14-23(22-9-6-8-20(17-31)32-22)33-25-10-7-11-26(35-25)41(39,40)36-28(21)38;;/h6-11,13,15,20,24,36H,12,14,16-19H2,1-5H3,(H,38,40)(H,41,43);6-11,13,15,19,23H,12,14,16-18,31H2,1-5H3,(H,33,35)(H,36,38);2*1H/t20-,24+;19-,23+;;/m00../s1.

What are the key properties of (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-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 hydrogen?

(14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-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 hydrogen has a molecular weight of 1241.57 g/mol, XLogP of 10.28, 6 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (14S,17R)-17-[6-(aminomethyl)-2-pyridinyl]-8-tert-butyl-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)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-[6-[(2,2,2-trifluoroethylamino)methyl]-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 hydrogen is sourced from PubChem (CID 167698010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).