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

C21H19F4N5O3S2 — CID 138673996

IUPAC2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cc1F)c1csc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C21H19F4N5O3S2/c1-20(2,17-10-34-19(29-17)30-35(32,33)12-4-5-12)18(31)28-14-6-3-11(7-13(14)22)15-8-26-9-16(27-15)21(23,24)25/h3,6-10,12H,4-5H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyOKFGIMQRDHOBOP-UHFFFAOYSA-N
MW529.54 g/mol
LogP4.58
Rot. Bonds7

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

2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]-2-methylpropanamide (PubChem CID 138673996) has the molecular formula C21H19F4N5O3S2 and a molecular weight of 529.54 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]-2-methylpropanamide
PubChem CID138673996
Molecular FormulaC21H19F4N5O3S2
Molecular Weight529.54 g/mol
Exact Mass529.09
IUPAC Name2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cc1F)c1csc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C21H19F4N5O3S2/c1-20(2,17-10-34-19(29-17)30-35(32,33)12-4-5-12)18(31)28-14-6-3-11(7-13(14)22)15-8-26-9-16(27-15)21(23,24)25/h3,6-10,12H,4-5H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyOKFGIMQRDHOBOP-UHFFFAOYSA-N
XLogP4.58
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.54
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]-2-methylpropanamide?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]-2-methylpropanamide (CID 138673996) is 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]-2-methylpropanamide is CC(C)(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cc1F)c1csc(NS(=O)(=O)C2CC2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]-2-methylpropanamide?
The InChIKey is OKFGIMQRDHOBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N5O3S2/c1-20(2,17-10-34-19(29-17)30-35(32,33)12-4-5-12)18(31)28-14-6-3-11(7-13(14)22)15-8-26-9-16(27-15)21(23,24)25/h3,6-10,12H,4-5H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]-2-methylpropanamide?
2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]-2-methylpropanamide has a molecular weight of 529.54 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[2-fluoro-4-[6-(trifluoromethyl)pyrazin-2-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 138673996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).