3-[5-amino-6-(2-cyano-4-pyridinyl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C27H27F3N6O6S — CID 155210352

IUPAC3-[5-amino-6-(2-cyano-4-pyridinyl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)NC23CCC(CO)(CC2)OC3)cc1-c1cnc(N)c(-c2ccnc(C#N)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26N6O4S.C2HF3O2/c1-16-2-3-19(36(33,34)31-24-5-7-25(14-32,8-6-24)35-15-24)11-20(16)21-13-29-23(27)22(30-21)17-4-9-28-18(10-17)12-26;3-2(4,5)1(6)7/h2-4,9-11,13,31-32H,5-8,14-15H2,1H3,(H2,27,29);(H,6,7)
InChIKeyOFIGUKSMKSLASJ-UHFFFAOYSA-N
MW620.61 g/mol
LogP2.95
Rot. Bonds6

About 3-[5-amino-6-(2-cyano-4-pyridinyl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid

3-[5-amino-6-(2-cyano-4-pyridinyl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155210352) has the molecular formula C27H27F3N6O6S and a molecular weight of 620.61 g/mol. Its IUPAC name is 3-[5-amino-6-(2-cyano-4-pyridinyl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[5-amino-6-(2-cyano-4-pyridinyl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155210352
Molecular FormulaC27H27F3N6O6S
Molecular Weight620.61 g/mol
Exact Mass620.17
IUPAC Name3-[5-amino-6-(2-cyano-4-pyridinyl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)NC23CCC(CO)(CC2)OC3)cc1-c1cnc(N)c(-c2ccnc(C#N)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26N6O4S.C2HF3O2/c1-16-2-3-19(36(33,34)31-24-5-7-25(14-32,8-6-24)35-15-24)11-20(16)21-13-29-23(27)22(30-21)17-4-9-28-18(10-17)12-26;3-2(4,5)1(6)7/h2-4,9-11,13,31-32H,5-8,14-15H2,1H3,(H2,27,29);(H,6,7)
InChIKeyOFIGUKSMKSLASJ-UHFFFAOYSA-N
XLogP2.95
TPSA201.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.61
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-[5-amino-6-(2-cyano-4-pyridinyl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-(2-cyano-4-pyridinyl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[5-amino-6-(2-cyano-4-pyridinyl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 155210352) is 3-[5-amino-6-(2-cyano-4-pyridinyl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[5-amino-6-(2-cyano-4-pyridinyl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[5-amino-6-(2-cyano-4-pyridinyl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)NC23CCC(CO)(CC2)OC3)cc1-c1cnc(N)c(-c2ccnc(C#N)c2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[5-amino-6-(2-cyano-4-pyridinyl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is OFIGUKSMKSLASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4S.C2HF3O2/c1-16-2-3-19(36(33,34)31-24-5-7-25(14-32,8-6-24)35-15-24)11-20(16)21-13-29-23(27)22(30-21)17-4-9-28-18(10-17)12-26;3-2(4,5)1(6)7/h2-4,9-11,13,31-32H,5-8,14-15H2,1H3,(H2,27,29);(H,6,7).
What are the key properties of 3-[5-amino-6-(2-cyano-4-pyridinyl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
3-[5-amino-6-(2-cyano-4-pyridinyl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 620.61 g/mol, XLogP of 2.95, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-(2-cyano-4-pyridinyl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155210352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).