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

C22H25F3N6O4S — CID 71736633

IUPAC2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCNC(=O)c1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C(F)(F)F
InChIInChI=1S/C22H25F3N6O4S/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/h7-9,11,17,32H,5-6,10H2,1-4H3,(H,26,33)/t17-/m1/s1
InChIKeyNXCDNSRNJQVGLH-QGZVFWFLSA-N
MW526.54 g/mol
LogP2.32
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-methyl-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-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 71736633) has the molecular formula C22H25F3N6O4S and a molecular weight of 526.54 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-methyl-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-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID71736633
Molecular FormulaC22H25F3N6O4S
Molecular Weight526.54 g/mol
Exact Mass526.16
IUPAC Name2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCNC(=O)c1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C(F)(F)F
InChIInChI=1S/C22H25F3N6O4S/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/h7-9,11,17,32H,5-6,10H2,1-4H3,(H,26,33)/t17-/m1/s1
InChIKeyNXCDNSRNJQVGLH-QGZVFWFLSA-N
XLogP2.32
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 52.32
H-Bond Donors ≤ 52
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-methyl-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-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 71736633) is 2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N-methyl-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-methyl-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-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide is CNC(=O)c1cnc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)nc1C(F)(F)F.
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-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is NXCDNSRNJQVGLH-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25F3N6O4S/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/h7-9,11,17,32H,5-6,10H2,1-4H3,(H,26,33)/t17-/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-methyl-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-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 526.54 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 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-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 71736633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).