2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]propanamide

C21H21F3N6O4S2 — CID 138673489

IUPAC2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]propanamide
SMILESCC(C)(C(=O)Nc1ccc(-c2cncc(OCC(F)(F)F)n2)cn1)c1csc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C21H21F3N6O4S2/c1-20(2,15-10-35-19(28-15)30-36(32,33)13-4-5-13)18(31)29-16-6-3-12(7-26-16)14-8-25-9-17(27-14)34-11-21(22,23)24/h3,6-10,13H,4-5,11H2,1-2H3,(H,28,30)(H,26,29,31)
InChIKeyKLLMLFREGULVLB-UHFFFAOYSA-N
MW542.57 g/mol
LogP3.76
Rot. Bonds9

About 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]propanamide

2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]propanamide (PubChem CID 138673489) has the molecular formula C21H21F3N6O4S2 and a molecular weight of 542.57 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]propanamide
PubChem CID138673489
Molecular FormulaC21H21F3N6O4S2
Molecular Weight542.57 g/mol
Exact Mass542.10
IUPAC Name2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]propanamide
SMILESCC(C)(C(=O)Nc1ccc(-c2cncc(OCC(F)(F)F)n2)cn1)c1csc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C21H21F3N6O4S2/c1-20(2,15-10-35-19(28-15)30-36(32,33)13-4-5-13)18(31)29-16-6-3-12(7-26-16)14-8-25-9-17(27-14)34-11-21(22,23)24/h3,6-10,13H,4-5,11H2,1-2H3,(H,28,30)(H,26,29,31)
InChIKeyKLLMLFREGULVLB-UHFFFAOYSA-N
XLogP3.76
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.57
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]propanamide?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]propanamide (CID 138673489) is 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]propanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]propanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]propanamide is CC(C)(C(=O)Nc1ccc(-c2cncc(OCC(F)(F)F)n2)cn1)c1csc(NS(=O)(=O)C2CC2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]propanamide?
The InChIKey is KLLMLFREGULVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O4S2/c1-20(2,15-10-35-19(28-15)30-36(32,33)13-4-5-13)18(31)29-16-6-3-12(7-26-16)14-8-25-9-17(27-14)34-11-21(22,23)24/h3,6-10,13H,4-5,11H2,1-2H3,(H,28,30)(H,26,29,31).
What are the key properties of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]propanamide?
2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]propanamide has a molecular weight of 542.57 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methyl-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 138673489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).