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

C23H27F3N6O4S — CID 71736635

IUPAC2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N-dimethyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCC(C)[C@@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc(C(=O)N(C)C)c(C(F)(F)F)n1
InChIInChI=1S/C23H27F3N6O4S/c1-12(2)18-20-28-15-8-13(11-33)17(37(5,35)36)9-16(15)31(20)6-7-32(18)22-27-10-14(21(34)30(3)4)19(29-22)23(24,25)26/h8-10,12,18,33H,6-7,11H2,1-5H3/t18-/m1/s1
InChIKeyZCAGVFAMPNTRSJ-GOSISDBHSA-N
MW540.57 g/mol
LogP2.66
Rot. Bonds5

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

2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N-dimethyl-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 71736635) has the molecular formula C23H27F3N6O4S and a molecular weight of 540.57 g/mol. Its IUPAC name is 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N-dimethyl-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N-dimethyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID71736635
Molecular FormulaC23H27F3N6O4S
Molecular Weight540.57 g/mol
Exact Mass540.18
IUPAC Name2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N-dimethyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCC(C)[C@@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc(C(=O)N(C)C)c(C(F)(F)F)n1
InChIInChI=1S/C23H27F3N6O4S/c1-12(2)18-20-28-15-8-13(11-33)17(37(5,35)36)9-16(15)31(20)6-7-32(18)22-27-10-14(21(34)30(3)4)19(29-22)23(24,25)26/h8-10,12,18,33H,6-7,11H2,1-5H3/t18-/m1/s1
InChIKeyZCAGVFAMPNTRSJ-GOSISDBHSA-N
XLogP2.66
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.57
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N-dimethyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N-dimethyl-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 71736635) is 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N-dimethyl-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N-dimethyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N-dimethyl-4-(trifluoromethyl)pyrimidine-5-carboxamide is CC(C)[C@@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc(C(=O)N(C)C)c(C(F)(F)F)n1.
What is the InChIKey of 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N-dimethyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is ZCAGVFAMPNTRSJ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27F3N6O4S/c1-12(2)18-20-28-15-8-13(11-33)17(37(5,35)36)9-16(15)31(20)6-7-32(18)22-27-10-14(21(34)30(3)4)19(29-22)23(24,25)26/h8-10,12,18,33H,6-7,11H2,1-5H3/t18-/m1/s1.
What are the key properties of 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N-dimethyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N-dimethyl-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 540.57 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N-dimethyl-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 71736635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).