[(1R)-2-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol

C21H24F3N5O4S — CID 71736479

IUPAC[(1R)-2-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol
SMILESCC(C)[C@@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc(CO)c(C(F)(F)F)n1
InChIInChI=1S/C21H24F3N5O4S/c1-11(2)17-19-26-14-6-12(9-30)16(34(3,32)33)7-15(14)28(19)4-5-29(17)20-25-8-13(10-31)18(27-20)21(22,23)24/h6-8,11,17,30-31H,4-5,9-10H2,1-3H3/t17-/m1/s1
InChIKeyQVTVCGSKZXEEPI-QGZVFWFLSA-N
MW499.52 g/mol
LogP2.45
Rot. Bonds5

About [(1R)-2-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol

[(1R)-2-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol (PubChem CID 71736479) has the molecular formula C21H24F3N5O4S and a molecular weight of 499.52 g/mol. Its IUPAC name is [(1R)-2-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol.

Molecular Properties

Compound Name[(1R)-2-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol
PubChem CID71736479
Molecular FormulaC21H24F3N5O4S
Molecular Weight499.52 g/mol
Exact Mass499.15
IUPAC Name[(1R)-2-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol
SMILESCC(C)[C@@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc(CO)c(C(F)(F)F)n1
InChIInChI=1S/C21H24F3N5O4S/c1-11(2)17-19-26-14-6-12(9-30)16(34(3,32)33)7-15(14)28(19)4-5-29(17)20-25-8-13(10-31)18(27-20)21(22,23)24/h6-8,11,17,30-31H,4-5,9-10H2,1-3H3/t17-/m1/s1
InChIKeyQVTVCGSKZXEEPI-QGZVFWFLSA-N
XLogP2.45
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(1R)-2-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol?
The IUPAC name of [(1R)-2-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol (CID 71736479) is [(1R)-2-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol.
What is the SMILES notation for [(1R)-2-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol?
The canonical SMILES for [(1R)-2-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol is CC(C)[C@@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc(CO)c(C(F)(F)F)n1.
What is the InChIKey of [(1R)-2-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol?
The InChIKey is QVTVCGSKZXEEPI-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24F3N5O4S/c1-11(2)17-19-26-14-6-12(9-30)16(34(3,32)33)7-15(14)28(19)4-5-29(17)20-25-8-13(10-31)18(27-20)21(22,23)24/h6-8,11,17,30-31H,4-5,9-10H2,1-3H3/t17-/m1/s1.
What are the key properties of [(1R)-2-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol?
[(1R)-2-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol has a molecular weight of 499.52 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[5-(hydroxymethyl)-4-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol is sourced from PubChem (CID 71736479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).