2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]-2-methylpropanamide

C22H21F4N5O3S2 — CID 138701248

IUPAC2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ccc(-c2cncc(OCC(F)(F)F)n2)cc1F)c1csc(NS(=O)C2CC2)n1
InChIInChI=1S/C22H21F4N5O3S2/c1-21(2,17-10-35-20(30-17)31-36(33)13-4-5-13)19(32)29-15-6-3-12(7-14(15)23)16-8-27-9-18(28-16)34-11-22(24,25)26/h3,6-10,13H,4-5,11H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyJWBACTSJXMTDDE-UHFFFAOYSA-N
MW543.57 g/mol
LogP4.83
Rot. Bonds9

About 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]-2-methylpropanamide

2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]-2-methylpropanamide (PubChem CID 138701248) has the molecular formula C22H21F4N5O3S2 and a molecular weight of 543.57 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]-2-methylpropanamide
PubChem CID138701248
Molecular FormulaC22H21F4N5O3S2
Molecular Weight543.57 g/mol
Exact Mass543.10
IUPAC Name2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ccc(-c2cncc(OCC(F)(F)F)n2)cc1F)c1csc(NS(=O)C2CC2)n1
InChIInChI=1S/C22H21F4N5O3S2/c1-21(2,17-10-35-20(30-17)31-36(33)13-4-5-13)19(32)29-15-6-3-12(7-14(15)23)16-8-27-9-18(28-16)34-11-22(24,25)26/h3,6-10,13H,4-5,11H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyJWBACTSJXMTDDE-UHFFFAOYSA-N
XLogP4.83
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.57
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]-2-methylpropanamide?
The IUPAC name of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]-2-methylpropanamide (CID 138701248) is 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]-2-methylpropanamide is CC(C)(C(=O)Nc1ccc(-c2cncc(OCC(F)(F)F)n2)cc1F)c1csc(NS(=O)C2CC2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]-2-methylpropanamide?
The InChIKey is JWBACTSJXMTDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O3S2/c1-21(2,17-10-35-20(30-17)31-36(33)13-4-5-13)19(32)29-15-6-3-12(7-14(15)23)16-8-27-9-18(28-16)34-11-22(24,25)26/h3,6-10,13H,4-5,11H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]-2-methylpropanamide?
2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]-2-methylpropanamide has a molecular weight of 543.57 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfinylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 138701248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).