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

C20H22F3N5O3S — CID 71735263

IUPAC[(1R)-7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-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)cc3n2CCN1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C20H22F3N5O3S/c1-11(2)17-18-25-13-8-12(10-29)15(32(3,30)31)9-14(13)27(18)6-7-28(17)19-24-5-4-16(26-19)20(21,22)23/h4-5,8-9,11,17,29H,6-7,10H2,1-3H3/t17-/m1/s1
InChIKeyCABUZECPUSGGRX-QGZVFWFLSA-N
MW469.49 g/mol
LogP2.96
Rot. Bonds4

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

[(1R)-7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol (PubChem CID 71735263) has the molecular formula C20H22F3N5O3S and a molecular weight of 469.49 g/mol. Its IUPAC name is [(1R)-7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol.

Molecular Properties

Compound Name[(1R)-7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol
PubChem CID71735263
Molecular FormulaC20H22F3N5O3S
Molecular Weight469.49 g/mol
Exact Mass469.14
IUPAC Name[(1R)-7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-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)cc3n2CCN1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C20H22F3N5O3S/c1-11(2)17-18-25-13-8-12(10-29)15(32(3,30)31)9-14(13)27(18)6-7-28(17)19-24-5-4-16(26-19)20(21,22)23/h4-5,8-9,11,17,29H,6-7,10H2,1-3H3/t17-/m1/s1
InChIKeyCABUZECPUSGGRX-QGZVFWFLSA-N
XLogP2.96
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1R)-7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol?
The IUPAC name of [(1R)-7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol (CID 71735263) is [(1R)-7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol.
What is the SMILES notation for [(1R)-7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol?
The canonical SMILES for [(1R)-7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-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)cc3n2CCN1c1nccc(C(F)(F)F)n1.
What is the InChIKey of [(1R)-7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol?
The InChIKey is CABUZECPUSGGRX-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22F3N5O3S/c1-11(2)17-18-25-13-8-12(10-29)15(32(3,30)31)9-14(13)27(18)6-7-28(17)19-24-5-4-16(26-19)20(21,22)23/h4-5,8-9,11,17,29H,6-7,10H2,1-3H3/t17-/m1/s1.
What are the key properties of [(1R)-7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol?
[(1R)-7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol has a molecular weight of 469.49 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-7-methylsulfonyl-1-propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol is sourced from PubChem (CID 71735263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).