2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide

C22H27F3N6O4S — CID 121427005

About 2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide

2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 121427005) has the molecular formula C22H27F3N6O4S and a molecular weight of 528.56 g/mol. Its IUPAC name is 2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide
• PubChem CID: 121427005
• Molecular Formula: C22H27F3N6O4S
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.18
• IUPAC Name: 2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide
• SMILES: CNC(=O)C1=C(C(F)(F)F)NC(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@@H]2C(C)C)=NC1
• InChI: InChI=1S/C22H27F3N6O4S/c1-11(2)17-19-28-14-7-12(10-32)16(36(4,34)35)8-15(14)30(19)5-6-31(17)21-27-9-13(20(33)26-3)18(29-21)22(23,24)25/h7-8,11,17,32H,5-6,9-10H2,1-4H3,(H,26,33)(H,27,29)/t17-/m0/s1
• InChIKey: FUDSPEKUGKRIHU-KRWDZBQOSA-N
• XLogP: 1.47
• TPSA: 128.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide?

The IUPAC name of 2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide (CID 121427005) is 2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide.

What is the SMILES notation for 2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide?

The canonical SMILES for 2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide is CNC(=O)C1=C(C(F)(F)F)NC(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@@H]2C(C)C)=NC1.

What is the InChIKey of 2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide?

The InChIKey is FUDSPEKUGKRIHU-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27F3N6O4S/c1-11(2)17-19-28-14-7-12(10-32)16(36(4,34)35)8-15(14)30(19)5-6-31(17)21-27-9-13(20(33)26-3)18(29-21)22(23,24)25/h7-8,11,17,32H,5-6,9-10H2,1-4H3,(H,26,33)(H,27,29)/t17-/m0/s1.

What are the key properties of 2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide?

2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 528.56 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 121427005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).