2-[2-fluoro-4-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

C26H21F4N5O4S — CID 126505176

IUPAC2-[2-fluoro-4-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
SMILESCS(=O)(=O)c1ccc(Nc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)cn2)cc1
InChIInChI=1S/C26H21F4N5O4S/c1-40(37,38)19-6-4-18(5-7-19)33-24-31-13-17(14-32-24)15-2-3-16(20(27)10-15)11-23(36)34-22-12-21(39-35-22)25(8-9-25)26(28,29)30/h2-7,10,12-14H,8-9,11H2,1H3,(H,31,32,33)(H,34,35,36)
InChIKeyQQCAZNWVPBLSJP-UHFFFAOYSA-N
MW575.54 g/mol
LogP5.19
Rot. Bonds8

About 2-[2-fluoro-4-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

2-[2-fluoro-4-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (PubChem CID 126505176) has the molecular formula C26H21F4N5O4S and a molecular weight of 575.54 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[2-fluoro-4-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
PubChem CID126505176
Molecular FormulaC26H21F4N5O4S
Molecular Weight575.54 g/mol
Exact Mass575.13
IUPAC Name2-[2-fluoro-4-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
SMILESCS(=O)(=O)c1ccc(Nc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)cn2)cc1
InChIInChI=1S/C26H21F4N5O4S/c1-40(37,38)19-6-4-18(5-7-19)33-24-31-13-17(14-32-24)15-2-3-16(20(27)10-15)11-23(36)34-22-12-21(39-35-22)25(8-9-25)26(28,29)30/h2-7,10,12-14H,8-9,11H2,1H3,(H,31,32,33)(H,34,35,36)
InChIKeyQQCAZNWVPBLSJP-UHFFFAOYSA-N
XLogP5.19
TPSA127.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.54
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The IUPAC name of 2-[2-fluoro-4-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (CID 126505176) is 2-[2-fluoro-4-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.
What is the SMILES notation for 2-[2-fluoro-4-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The canonical SMILES for 2-[2-fluoro-4-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is CS(=O)(=O)c1ccc(Nc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)cn2)cc1.
What is the InChIKey of 2-[2-fluoro-4-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The InChIKey is QQCAZNWVPBLSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N5O4S/c1-40(37,38)19-6-4-18(5-7-19)33-24-31-13-17(14-32-24)15-2-3-16(20(27)10-15)11-23(36)34-22-12-21(39-35-22)25(8-9-25)26(28,29)30/h2-7,10,12-14H,8-9,11H2,1H3,(H,31,32,33)(H,34,35,36).
What are the key properties of 2-[2-fluoro-4-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
2-[2-fluoro-4-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide has a molecular weight of 575.54 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is sourced from PubChem (CID 126505176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).