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

C21H24F3N5O3S — CID 71736953

IUPAC[(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol
SMILESCc1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C(F)(F)F
InChIInChI=1S/C21H24F3N5O3S/c1-11(2)17-19-26-14-7-13(10-30)16(33(4,31)32)8-15(14)28(19)5-6-29(17)20-25-9-12(3)18(27-20)21(22,23)24/h7-9,11,17,30H,5-6,10H2,1-4H3/t17-/m1/s1
InChIKeyULLMSRMSGPWBDE-QGZVFWFLSA-N
MW483.52 g/mol
LogP3.27
Rot. Bonds4

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

[(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol (PubChem CID 71736953) has the molecular formula C21H24F3N5O3S and a molecular weight of 483.52 g/mol. Its IUPAC name is [(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol.

Molecular Properties

Compound Name[(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol
PubChem CID71736953
Molecular FormulaC21H24F3N5O3S
Molecular Weight483.52 g/mol
Exact Mass483.16
IUPAC Name[(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol
SMILESCc1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C(F)(F)F
InChIInChI=1S/C21H24F3N5O3S/c1-11(2)17-19-26-14-7-13(10-30)16(33(4,31)32)8-15(14)28(19)5-6-29(17)20-25-9-12(3)18(27-20)21(22,23)24/h7-9,11,17,30H,5-6,10H2,1-4H3/t17-/m1/s1
InChIKeyULLMSRMSGPWBDE-QGZVFWFLSA-N
XLogP3.27
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol?
The IUPAC name of [(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol (CID 71736953) is [(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol.
What is the SMILES notation for [(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol?
The canonical SMILES for [(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol is Cc1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C(F)(F)F.
What is the InChIKey of [(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol?
The InChIKey is ULLMSRMSGPWBDE-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24F3N5O3S/c1-11(2)17-19-26-14-7-13(10-30)16(33(4,31)32)8-15(14)28(19)5-6-29(17)20-25-9-12(3)18(27-20)21(22,23)24/h7-9,11,17,30H,5-6,10H2,1-4H3/t17-/m1/s1.
What are the key properties of [(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol?
[(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol has a molecular weight of 483.52 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-7-methylsulfonyl-2-[5-methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol is sourced from PubChem (CID 71736953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).