2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole-8-carboxylate

C73H94ClF3N12O13S3 — CID 161180533

About 2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole-8-carboxylate

2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole-8-carboxylate (PubChem CID 161180533) has the molecular formula C73H94ClF3N12O13S3 and a molecular weight of 1536.27 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole-8-carboxylate.

Molecular Properties

• Compound Name: 2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole-8-carboxylate
• PubChem CID: 161180533
• Molecular Formula: C73H94ClF3N12O13S3
• Molecular Weight: 1536.27 g/mol
• Exact Mass: 1534.59
• IUPAC Name: 2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole-8-carboxylate
• SMILES: CC(C)(O)c1cnc(Cl)nc1C(F)(F)F.COC(=O)c1cc2cc3n(c2cc1S(C)(=O)=O)CCN[C@@H]3C(C)C.Cc1nc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)C2C(C)C)ncc1C(C)(C)O.Cc1nc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)ncc1C(C)(C)O
• InChI: InChI=1S/2C24H32N4O4S.C17H22N2O4S.C8H8ClF3N2O/c2*1-14(2)22-20-10-16-9-17(13-29)21(33(6,31)32)11-19(16)27(20)7-8-28(22)23-25-12-18(15(3)26-23)24(4,5)30;1-10(2)16-14-8-11-7-12(17(20)23-3)15(24(4,21)22)9-13(11)19(14)6-5-18-16;1-7(2,15)4-3-13-6(9)14-5(4)8(10,11)12/h2*9-12,14,22,29-30H,7-8,13H2,1-6H3;7-10,16,18H,5-6H2,1-4H3;3,15H,1-2H3/t22-;;16-;/m1.1./s1
• InChIKey: USJSOSFJXIFXHC-FIZAHSMESA-N
• XLogP: 10.67
• TPSA: 340.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 14
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1536.27
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole-8-carboxylate?

The IUPAC name of 2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole-8-carboxylate (CID 161180533) is 2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole-8-carboxylate.

What is the SMILES notation for 2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole-8-carboxylate?

The canonical SMILES for 2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole-8-carboxylate is CC(C)(O)c1cnc(Cl)nc1C(F)(F)F.COC(=O)c1cc2cc3n(c2cc1S(C)(=O)=O)CCN[C@@H]3C(C)C.Cc1nc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)C2C(C)C)ncc1C(C)(C)O.Cc1nc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)ncc1C(C)(C)O.

What is the InChIKey of 2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole-8-carboxylate?

The InChIKey is USJSOSFJXIFXHC-FIZAHSMESA-N. The full InChI is InChI=1S/2C24H32N4O4S.C17H22N2O4S.C8H8ClF3N2O/c2*1-14(2)22-20-10-16-9-17(13-29)21(33(6,31)32)11-19(16)27(20)7-8-28(22)23-25-12-18(15(3)26-23)24(4,5)30;1-10(2)16-14-8-11-7-12(17(20)23-3)15(24(4,21)22)9-13(11)19(14)6-5-18-16;1-7(2,15)4-3-13-6(9)14-5(4)8(10,11)12/h2*9-12,14,22,29-30H,7-8,13H2,1-6H3;7-10,16,18H,5-6H2,1-4H3;3,15H,1-2H3/t22-;;16-;/m1.1./s1.

What are the key properties of 2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole-8-carboxylate?

2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole-8-carboxylate has a molecular weight of 1536.27 g/mol, XLogP of 10.67, 14 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol;2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;2-[2-[8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-methylpyrimidin-5-yl]propan-2-ol;methyl (1R)-7-methylsulfonyl-1-propan-2-yl-1,2,3,4-tetrahydropyrazino[1,2-a]indole-8-carboxylate is sourced from PubChem (CID 161180533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).