N-[2-[[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-(4-fluorophenyl)methyl]phenyl]methanesulfinamide

C21H17F3N6O2S — CID 142425734

IUPACN-[2-[[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-(4-fluorophenyl)methyl]phenyl]methanesulfinamide
SMILESCS(=O)Nc1ccccc1C(Nc1ncc(-c2nnc(C(F)F)o2)cn1)c1ccc(F)cc1
InChIInChI=1S/C21H17F3N6O2S/c1-33(31)30-16-5-3-2-4-15(16)17(12-6-8-14(22)9-7-12)27-21-25-10-13(11-26-21)19-28-29-20(32-19)18(23)24/h2-11,17-18,30H,1H3,(H,25,26,27)
InChIKeyKEGFZFZDQTXLBY-UHFFFAOYSA-N
MW474.47 g/mol
LogP4.51
Rot. Bonds8

About N-[2-[[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-(4-fluorophenyl)methyl]phenyl]methanesulfinamide

N-[2-[[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-(4-fluorophenyl)methyl]phenyl]methanesulfinamide (PubChem CID 142425734) has the molecular formula C21H17F3N6O2S and a molecular weight of 474.47 g/mol. Its IUPAC name is N-[2-[[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-(4-fluorophenyl)methyl]phenyl]methanesulfinamide.

Molecular Properties

Compound NameN-[2-[[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-(4-fluorophenyl)methyl]phenyl]methanesulfinamide
PubChem CID142425734
Molecular FormulaC21H17F3N6O2S
Molecular Weight474.47 g/mol
Exact Mass474.11
IUPAC NameN-[2-[[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-(4-fluorophenyl)methyl]phenyl]methanesulfinamide
SMILESCS(=O)Nc1ccccc1C(Nc1ncc(-c2nnc(C(F)F)o2)cn1)c1ccc(F)cc1
InChIInChI=1S/C21H17F3N6O2S/c1-33(31)30-16-5-3-2-4-15(16)17(12-6-8-14(22)9-7-12)27-21-25-10-13(11-26-21)19-28-29-20(32-19)18(23)24/h2-11,17-18,30H,1H3,(H,25,26,27)
InChIKeyKEGFZFZDQTXLBY-UHFFFAOYSA-N
XLogP4.51
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethyl]acetamide
CID 135320968
N-[(2R)-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethyl]acetamide
CID 146676711
N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethyl]-2-methylpropane-1-sulfonamide
CID 135320985
2-(difluoromethyl)-5-[2-[(1R)-1-(4-fluorophenyl)ethoxy]pyrimidin-5-yl]-1,3,4-oxadiazole
CID 162518629
5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[(1S)-1-(2,6-difluorophenyl)ethyl]pyrimidin-2-amine
CID 146676715
5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-(2,6-difluorophenyl)ethyl]pyrimidin-2-amine
CID 146676716
2-(difluoromethyl)-5-(2-phenylpyrimidin-5-yl)-1,3,4-oxadiazole
CID 162351204
N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxyaniline
CID 22432970
5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-fluorophenyl)-2-[4-(trifluoromethyl)imidazol-1-yl]ethyl]pyrimidin-2-amine
CID 135320887
5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(4-fluorophenyl)phenyl]cyclopropyl]pyrimidin-2-amine
CID 135320997
N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-propan-2-ylaniline
CID 20944407
4-ethoxy-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 92700728

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-(4-fluorophenyl)methyl]phenyl]methanesulfinamide?
The IUPAC name of N-[2-[[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-(4-fluorophenyl)methyl]phenyl]methanesulfinamide (CID 142425734) is N-[2-[[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-(4-fluorophenyl)methyl]phenyl]methanesulfinamide.
What is the SMILES notation for N-[2-[[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-(4-fluorophenyl)methyl]phenyl]methanesulfinamide?
The canonical SMILES for N-[2-[[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-(4-fluorophenyl)methyl]phenyl]methanesulfinamide is CS(=O)Nc1ccccc1C(Nc1ncc(-c2nnc(C(F)F)o2)cn1)c1ccc(F)cc1.
What is the InChIKey of N-[2-[[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-(4-fluorophenyl)methyl]phenyl]methanesulfinamide?
The InChIKey is KEGFZFZDQTXLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2S/c1-33(31)30-16-5-3-2-4-15(16)17(12-6-8-14(22)9-7-12)27-21-25-10-13(11-26-21)19-28-29-20(32-19)18(23)24/h2-11,17-18,30H,1H3,(H,25,26,27).
What are the key properties of N-[2-[[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-(4-fluorophenyl)methyl]phenyl]methanesulfinamide?
N-[2-[[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-(4-fluorophenyl)methyl]phenyl]methanesulfinamide has a molecular weight of 474.47 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-(4-fluorophenyl)methyl]phenyl]methanesulfinamide is sourced from PubChem (CID 142425734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).