N-[1-[3-(5-cyanopyrazin-2-yl)pyrazin-2-yl]ethyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide

C20H15F3N6O3S — CID 166162276

IUPACN-[1-[3-(5-cyanopyrazin-2-yl)pyrazin-2-yl]ethyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)cc(S(C)(=O)=O)c1)c1nccnc1-c1cnc(C#N)cn1
InChIInChI=1S/C20H15F3N6O3S/c1-11(17-18(26-4-3-25-17)16-10-27-14(8-24)9-28-16)29-19(30)12-5-13(20(21,22)23)7-15(6-12)33(2,31)32/h3-7,9-11H,1-2H3,(H,29,30)
InChIKeyAKYHYVQKCQZRMP-UHFFFAOYSA-N
MW476.44 g/mol
LogP2.72
Rot. Bonds5

About N-[1-[3-(5-cyanopyrazin-2-yl)pyrazin-2-yl]ethyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide

N-[1-[3-(5-cyanopyrazin-2-yl)pyrazin-2-yl]ethyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide (PubChem CID 166162276) has the molecular formula C20H15F3N6O3S and a molecular weight of 476.44 g/mol. Its IUPAC name is N-[1-[3-(5-cyanopyrazin-2-yl)pyrazin-2-yl]ethyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[3-(5-cyanopyrazin-2-yl)pyrazin-2-yl]ethyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
PubChem CID166162276
Molecular FormulaC20H15F3N6O3S
Molecular Weight476.44 g/mol
Exact Mass476.09
IUPAC NameN-[1-[3-(5-cyanopyrazin-2-yl)pyrazin-2-yl]ethyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)cc(S(C)(=O)=O)c1)c1nccnc1-c1cnc(C#N)cn1
InChIInChI=1S/C20H15F3N6O3S/c1-11(17-18(26-4-3-25-17)16-10-27-14(8-24)9-28-16)29-19(30)12-5-13(20(21,22)23)7-15(6-12)33(2,31)32/h3-7,9-11H,1-2H3,(H,29,30)
InChIKeyAKYHYVQKCQZRMP-UHFFFAOYSA-N
XLogP2.72
TPSA138.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(5-cyanopyrazin-2-yl)pyrazin-2-yl]ethyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[3-(5-cyanopyrazin-2-yl)pyrazin-2-yl]ethyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide (CID 166162276) is N-[1-[3-(5-cyanopyrazin-2-yl)pyrazin-2-yl]ethyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[3-(5-cyanopyrazin-2-yl)pyrazin-2-yl]ethyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[3-(5-cyanopyrazin-2-yl)pyrazin-2-yl]ethyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide is CC(NC(=O)c1cc(C(F)(F)F)cc(S(C)(=O)=O)c1)c1nccnc1-c1cnc(C#N)cn1.
What is the InChIKey of N-[1-[3-(5-cyanopyrazin-2-yl)pyrazin-2-yl]ethyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
The InChIKey is AKYHYVQKCQZRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O3S/c1-11(17-18(26-4-3-25-17)16-10-27-14(8-24)9-28-16)29-19(30)12-5-13(20(21,22)23)7-15(6-12)33(2,31)32/h3-7,9-11H,1-2H3,(H,29,30).
What are the key properties of N-[1-[3-(5-cyanopyrazin-2-yl)pyrazin-2-yl]ethyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
N-[1-[3-(5-cyanopyrazin-2-yl)pyrazin-2-yl]ethyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide has a molecular weight of 476.44 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(5-cyanopyrazin-2-yl)pyrazin-2-yl]ethyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166162276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).