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

C23H22F4N6O4S — CID 139503503

IUPAC2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide
SMILESCCC(C(=O)Nc1ccc(-c2cncc(OCC(F)(F)F)n2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C23H22F4N6O4S/c1-2-15(17-7-8-29-22(32-17)33-38(35,36)14-4-5-14)21(34)31-18-6-3-13(9-16(18)24)19-10-28-11-20(30-19)37-12-23(25,26)27/h3,6-11,14-15H,2,4-5,12H2,1H3,(H,31,34)(H,29,32,33)
InChIKeyGQQZUOKDHQXDMF-UHFFFAOYSA-N
MW554.53 g/mol
LogP4.05
Rot. Bonds10

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

2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide (PubChem CID 139503503) has the molecular formula C23H22F4N6O4S and a molecular weight of 554.53 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide
PubChem CID139503503
Molecular FormulaC23H22F4N6O4S
Molecular Weight554.53 g/mol
Exact Mass554.14
IUPAC Name2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide
SMILESCCC(C(=O)Nc1ccc(-c2cncc(OCC(F)(F)F)n2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C23H22F4N6O4S/c1-2-15(17-7-8-29-22(32-17)33-38(35,36)14-4-5-14)21(34)31-18-6-3-13(9-16(18)24)19-10-28-11-20(30-19)37-12-23(25,26)27/h3,6-11,14-15H,2,4-5,12H2,1H3,(H,31,34)(H,29,32,33)
InChIKeyGQQZUOKDHQXDMF-UHFFFAOYSA-N
XLogP4.05
TPSA136.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.53
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide (CID 139503503) is 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide is CCC(C(=O)Nc1ccc(-c2cncc(OCC(F)(F)F)n2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide?
The InChIKey is GQQZUOKDHQXDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N6O4S/c1-2-15(17-7-8-29-22(32-17)33-38(35,36)14-4-5-14)21(34)31-18-6-3-13(9-16(18)24)19-10-28-11-20(30-19)37-12-23(25,26)27/h3,6-11,14-15H,2,4-5,12H2,1H3,(H,31,34)(H,29,32,33).
What are the key properties of 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide?
2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide has a molecular weight of 554.53 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]phenyl]butanamide is sourced from PubChem (CID 139503503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).