5-[5-[[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylpyrimidin-4-yl]oxy-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one

C24H22F3N7O3S — CID 170969590

About 5-[5-[[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylpyrimidin-4-yl]oxy-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one

5-[5-[[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylpyrimidin-4-yl]oxy-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one (PubChem CID 170969590) has the molecular formula C24H22F3N7O3S and a molecular weight of 545.55 g/mol. Its IUPAC name is 5-[5-[[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylpyrimidin-4-yl]oxy-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one.

Molecular Properties

• Compound Name: 5-[5-[[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylpyrimidin-4-yl]oxy-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
• PubChem CID: 170969590
• Molecular Formula: C24H22F3N7O3S
• Molecular Weight: 545.55 g/mol
• Exact Mass: 545.15
• IUPAC Name: 5-[5-[[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylpyrimidin-4-yl]oxy-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
• SMILES: Cc1ncc(CN2CCC(O)(C(F)(F)F)C2)c(Oc2cnc3c(ccc4sc5c(c43)NCCNC5=O)n2)n1
• InChI: InChI=1S/C24H22F3N7O3S/c1-12-30-8-13(10-34-7-4-23(36,11-34)24(25,26)27)22(32-12)37-16-9-31-18-14(33-16)2-3-15-17(18)19-20(38-15)21(35)29-6-5-28-19/h2-3,8-9,28,36H,4-7,10-11H2,1H3,(H,29,35)
• InChIKey: UQCZZHRJJGEBBH-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 125.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.55
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylpyrimidin-4-yl]oxy-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one?

The IUPAC name of 5-[5-[[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylpyrimidin-4-yl]oxy-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one (CID 170969590) is 5-[5-[[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylpyrimidin-4-yl]oxy-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one.

What is the SMILES notation for 5-[5-[[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylpyrimidin-4-yl]oxy-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one?

The canonical SMILES for 5-[5-[[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylpyrimidin-4-yl]oxy-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one is Cc1ncc(CN2CCC(O)(C(F)(F)F)C2)c(Oc2cnc3c(ccc4sc5c(c43)NCCNC5=O)n2)n1.

What is the InChIKey of 5-[5-[[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylpyrimidin-4-yl]oxy-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one?

The InChIKey is UQCZZHRJJGEBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O3S/c1-12-30-8-13(10-34-7-4-23(36,11-34)24(25,26)27)22(32-12)37-16-9-31-18-14(33-16)2-3-15-17(18)19-20(38-15)21(35)29-6-5-28-19/h2-3,8-9,28,36H,4-7,10-11H2,1H3,(H,29,35).

What are the key properties of 5-[5-[[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylpyrimidin-4-yl]oxy-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one?

5-[5-[[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylpyrimidin-4-yl]oxy-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one has a molecular weight of 545.55 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylpyrimidin-4-yl]oxy-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one is sourced from PubChem (CID 170969590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).