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

C20H21F3N6O3S — CID 71736147

IUPAC2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCC(C)C1c2nc3ccc(S(C)(=O)=O)cc3n2CCN1c1ncc(C(N)=O)c(C(F)(F)F)n1
InChIInChI=1S/C20H21F3N6O3S/c1-10(2)15-18-26-13-5-4-11(33(3,31)32)8-14(13)28(18)6-7-29(15)19-25-9-12(17(24)30)16(27-19)20(21,22)23/h4-5,8-10,15H,6-7H2,1-3H3,(H2,24,30)
InChIKeyGOMMIXQAFBFDBV-UHFFFAOYSA-N
MW482.49 g/mol
LogP2.56
Rot. Bonds4

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

2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 71736147) has the molecular formula C20H21F3N6O3S and a molecular weight of 482.49 g/mol. Its IUPAC name is 2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID71736147
Molecular FormulaC20H21F3N6O3S
Molecular Weight482.49 g/mol
Exact Mass482.13
IUPAC Name2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCC(C)C1c2nc3ccc(S(C)(=O)=O)cc3n2CCN1c1ncc(C(N)=O)c(C(F)(F)F)n1
InChIInChI=1S/C20H21F3N6O3S/c1-10(2)15-18-26-13-5-4-11(33(3,31)32)8-14(13)28(18)6-7-29(15)19-25-9-12(17(24)30)16(27-19)20(21,22)23/h4-5,8-10,15H,6-7H2,1-3H3,(H2,24,30)
InChIKeyGOMMIXQAFBFDBV-UHFFFAOYSA-N
XLogP2.56
TPSA124.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 71736147) is 2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is CC(C)C1c2nc3ccc(S(C)(=O)=O)cc3n2CCN1c1ncc(C(N)=O)c(C(F)(F)F)n1.
What is the InChIKey of 2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is GOMMIXQAFBFDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O3S/c1-10(2)15-18-26-13-5-4-11(33(3,31)32)8-14(13)28(18)6-7-29(15)19-25-9-12(17(24)30)16(27-19)20(21,22)23/h4-5,8-10,15H,6-7H2,1-3H3,(H2,24,30).
What are the key properties of 2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 482.49 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 71736147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).