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

C21H21F3N6O4S2 — CID 138673779

IUPAC2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]butanamide
SMILESCCC(C(=O)Nc1ccc(-c2cncc(OCC(F)(F)F)n2)cn1)c1csc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C21H21F3N6O4S2/c1-2-14(16-10-35-20(28-16)30-36(32,33)13-4-5-13)19(31)29-17-6-3-12(7-26-17)15-8-25-9-18(27-15)34-11-21(22,23)24/h3,6-10,13-14H,2,4-5,11H2,1H3,(H,28,30)(H,26,29,31)
InChIKeyPOMTYDRBKBRQCL-UHFFFAOYSA-N
MW542.57 g/mol
LogP3.97
Rot. Bonds10

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

2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]butanamide (PubChem CID 138673779) 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]-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]butanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]butanamide
PubChem CID138673779
Molecular FormulaC21H21F3N6O4S2
Molecular Weight542.57 g/mol
Exact Mass542.10
IUPAC Name2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]butanamide
SMILESCCC(C(=O)Nc1ccc(-c2cncc(OCC(F)(F)F)n2)cn1)c1csc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C21H21F3N6O4S2/c1-2-14(16-10-35-20(28-16)30-36(32,33)13-4-5-13)19(31)29-17-6-3-12(7-26-17)15-8-25-9-18(27-15)34-11-21(22,23)24/h3,6-10,13-14H,2,4-5,11H2,1H3,(H,28,30)(H,26,29,31)
InChIKeyPOMTYDRBKBRQCL-UHFFFAOYSA-N
XLogP3.97
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.57
LogP ≤ 53.97
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]-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]butanamide?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]butanamide (CID 138673779) is 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]butanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]butanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]butanamide is CCC(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]-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]butanamide?
The InChIKey is POMTYDRBKBRQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O4S2/c1-2-14(16-10-35-20(28-16)30-36(32,33)13-4-5-13)19(31)29-17-6-3-12(7-26-17)15-8-25-9-18(27-15)34-11-21(22,23)24/h3,6-10,13-14H,2,4-5,11H2,1H3,(H,28,30)(H,26,29,31).
What are the key properties of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]butanamide?
2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]butanamide has a molecular weight of 542.57 g/mol, XLogP of 3.97, 10 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]-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]butanamide is sourced from PubChem (CID 138673779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).