methyl 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

C23H25F3N4O5S — CID 71737415

About methyl 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

methyl 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 71737415) has the molecular formula C23H25F3N4O5S and a molecular weight of 526.54 g/mol. Its IUPAC name is methyl 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
• PubChem CID: 71737415
• Molecular Formula: C23H25F3N4O5S
• Molecular Weight: 526.54 g/mol
• Exact Mass: 526.15
• IUPAC Name: methyl 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
• SMILES: COC(=O)c1cnc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C(F)(F)F
• InChI: InChI=1S/C23H25F3N4O5S/c1-12(2)19-17-8-13-7-14(11-31)18(36(4,33)34)9-16(13)29(17)5-6-30(19)22-27-10-15(21(32)35-3)20(28-22)23(24,25)26/h7-10,12,19,31H,5-6,11H2,1-4H3/t19-/m1/s1
• InChIKey: VYTOFOGQQWZMDN-LJQANCHMSA-N
• XLogP: 3.35
• TPSA: 114.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.54
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 71737415) is methyl 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is COC(=O)c1cnc(N2CCn3c(cc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C(F)(F)F.

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

The InChIKey is VYTOFOGQQWZMDN-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25F3N4O5S/c1-12(2)19-17-8-13-7-14(11-31)18(36(4,33)34)9-16(13)29(17)5-6-30(19)22-27-10-15(21(32)35-3)20(28-22)23(24,25)26/h7-10,12,19,31H,5-6,11H2,1-4H3/t19-/m1/s1.

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

methyl 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 526.54 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 71737415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).