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

C22H22F3N7O4S — CID 139512924

IUPAC2-[2-(cyclopropylsulfonylamino)pyrimidin-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)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C22H22F3N7O4S/c1-2-15(16-7-8-27-21(30-16)32-37(34,35)14-4-5-14)20(33)31-18-6-3-13(9-28-18)17-10-26-11-19(29-17)36-12-22(23,24)25/h3,6-11,14-15H,2,4-5,12H2,1H3,(H,27,30,32)(H,28,31,33)
InChIKeyMJETYMAUXYXBAP-UHFFFAOYSA-N
MW537.52 g/mol
LogP3.31
Rot. Bonds10

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

2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]butanamide (PubChem CID 139512924) has the molecular formula C22H22F3N7O4S and a molecular weight of 537.52 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]butanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]butanamide
PubChem CID139512924
Molecular FormulaC22H22F3N7O4S
Molecular Weight537.52 g/mol
Exact Mass537.14
IUPAC Name2-[2-(cyclopropylsulfonylamino)pyrimidin-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)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C22H22F3N7O4S/c1-2-15(16-7-8-27-21(30-16)32-37(34,35)14-4-5-14)20(33)31-18-6-3-13(9-28-18)17-10-26-11-19(29-17)36-12-22(23,24)25/h3,6-11,14-15H,2,4-5,12H2,1H3,(H,27,30,32)(H,28,31,33)
InChIKeyMJETYMAUXYXBAP-UHFFFAOYSA-N
XLogP3.31
TPSA148.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.52
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]butanamide?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]butanamide (CID 139512924) is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]butanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]butanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)pyrimidin-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)c1ccnc(NS(=O)(=O)C2CC2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]butanamide?
The InChIKey is MJETYMAUXYXBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O4S/c1-2-15(16-7-8-27-21(30-16)32-37(34,35)14-4-5-14)20(33)31-18-6-3-13(9-28-18)17-10-26-11-19(29-17)36-12-22(23,24)25/h3,6-11,14-15H,2,4-5,12H2,1H3,(H,27,30,32)(H,28,31,33).
What are the key properties of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]butanamide?
2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]butanamide has a molecular weight of 537.52 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-2-pyridinyl]butanamide is sourced from PubChem (CID 139512924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).