1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole

C87H101ClF3N17O8S4 — CID 160732114

About 1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole

1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole (PubChem CID 160732114) has the molecular formula C87H101ClF3N17O8S4 and a molecular weight of 1733.59 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole
• PubChem CID: 160732114
• Molecular Formula: C87H101ClF3N17O8S4
• Molecular Weight: 1733.59 g/mol
• Exact Mass: 1731.65
• IUPAC Name: 1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole
• SMILES: CC(=O)c1cnc(Cl)nc1C(F)(F)F.CC(=O)c1cnc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@@H]2C(C)C)nc1C.CC(=O)c1cnc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C.CSc1ccc2cc3n(c2c1)CCN(c1ncc(C(C)=O)c(C)n1)C3C(C)C.CSc1ccc2nc3n(c2c1)CCNC3C(C)C
• InChI: InChI=1S/2C22H26N4O3S.C22H26N4OS.C14H19N3S.C7H4ClF3N2O/c2*1-13(2)21-20-10-16-6-7-17(30(5,28)29)11-19(16)25(20)8-9-26(21)22-23-12-18(15(4)27)14(3)24-22;1-13(2)21-20-10-16-6-7-17(28-5)11-19(16)25(20)8-9-26(21)22-23-12-18(15(4)27)14(3)24-22;1-9(2)13-14-16-11-5-4-10(18-3)8-12(11)17(14)7-6-15-13;1-3(14)4-2-12-6(8)13-5(4)7(9,10)11/h2*6-7,10-13,21H,8-9H2,1-5H3;6-7,10-13,21H,8-9H2,1-5H3;4-5,8-9,13,15H,6-7H2,1-3H3;2H,1H3/t2*21-;;;/m10.../s1
• InChIKey: RUMATIDGULDSIQ-MCSKJGLOSA-N
• XLogP: 17.42
• TPSA: 294.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1733.59
LogP ≤ 5	17.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole?

The IUPAC name of 1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole (CID 160732114) is 1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole.

What is the SMILES notation for 1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole?

The canonical SMILES for 1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole is CC(=O)c1cnc(Cl)nc1C(F)(F)F.CC(=O)c1cnc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@@H]2C(C)C)nc1C.CC(=O)c1cnc(N2CCn3c(cc4ccc(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C.CSc1ccc2cc3n(c2c1)CCN(c1ncc(C(C)=O)c(C)n1)C3C(C)C.CSc1ccc2nc3n(c2c1)CCNC3C(C)C.

What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole?

The InChIKey is RUMATIDGULDSIQ-MCSKJGLOSA-N. The full InChI is InChI=1S/2C22H26N4O3S.C22H26N4OS.C14H19N3S.C7H4ClF3N2O/c2*1-13(2)21-20-10-16-6-7-17(30(5,28)29)11-19(16)25(20)8-9-26(21)22-23-12-18(15(4)27)14(3)24-22;1-13(2)21-20-10-16-6-7-17(28-5)11-19(16)25(20)8-9-26(21)22-23-12-18(15(4)27)14(3)24-22;1-9(2)13-14-16-11-5-4-10(18-3)8-12(11)17(14)7-6-15-13;1-3(14)4-2-12-6(8)13-5(4)7(9,10)11/h2*6-7,10-13,21H,8-9H2,1-5H3;6-7,10-13,21H,8-9H2,1-5H3;4-5,8-9,13,15H,6-7H2,1-3H3;2H,1H3/t2*21-;;;/m10.../s1.

What are the key properties of 1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole?

1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole has a molecular weight of 1733.59 g/mol, XLogP of 17.42, 15 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-(7-methylsulfanyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;1-[4-methyl-2-[(1S)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]pyrimidin-5-yl]ethanone;7-methylsulfanyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole is sourced from PubChem (CID 160732114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).