N-[(2S)-2-[4-(difluoromethoxy)-2-fluorophenyl]-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]ethyl]methanesulfonamide

C17H15F5N6O4S — CID 146676723

IUPACN-[(2S)-2-[4-(difluoromethoxy)-2-fluorophenyl]-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@@H](Nc1ncc(-c2nnc(C(F)F)o2)cn1)c1ccc(OC(F)F)cc1F
InChIInChI=1S/C17H15F5N6O4S/c1-33(29,30)25-7-12(10-3-2-9(4-11(10)18)31-16(21)22)26-17-23-5-8(6-24-17)14-27-28-15(32-14)13(19)20/h2-6,12-13,16,25H,7H2,1H3,(H,23,24,26)/t12-/m1/s1
InChIKeyJTUZSCSVQHTPBR-GFCCVEGCSA-N
MW494.40 g/mol
LogP2.91
Rot. Bonds10

About N-[(2S)-2-[4-(difluoromethoxy)-2-fluorophenyl]-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]ethyl]methanesulfonamide

N-[(2S)-2-[4-(difluoromethoxy)-2-fluorophenyl]-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]ethyl]methanesulfonamide (PubChem CID 146676723) has the molecular formula C17H15F5N6O4S and a molecular weight of 494.40 g/mol. Its IUPAC name is N-[(2S)-2-[4-(difluoromethoxy)-2-fluorophenyl]-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(difluoromethoxy)-2-fluorophenyl]-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]ethyl]methanesulfonamide
PubChem CID146676723
Molecular FormulaC17H15F5N6O4S
Molecular Weight494.40 g/mol
Exact Mass494.08
IUPAC NameN-[(2S)-2-[4-(difluoromethoxy)-2-fluorophenyl]-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@@H](Nc1ncc(-c2nnc(C(F)F)o2)cn1)c1ccc(OC(F)F)cc1F
InChIInChI=1S/C17H15F5N6O4S/c1-33(29,30)25-7-12(10-3-2-9(4-11(10)18)31-16(21)22)26-17-23-5-8(6-24-17)14-27-28-15(32-14)13(19)20/h2-6,12-13,16,25H,7H2,1H3,(H,23,24,26)/t12-/m1/s1
InChIKeyJTUZSCSVQHTPBR-GFCCVEGCSA-N
XLogP2.91
TPSA132.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-[4-(difluoromethoxy)-2-fluorophenyl]-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-N-methylcyclopropanesulfonamide
CID 135320998
N-[2-[4-(difluoromethoxy)-2-fluorophenyl]-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]ethyl]-N-(2,2,2-trifluoroethyl)ethanesulfinamide
CID 142425743
N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(2,4-difluorophenyl)ethyl]methanesulfonamide
CID 135321179
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
N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]-N-methylmethanesulfonamide
CID 135320866
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
5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-ethoxy-2-fluorophenyl)cyclopropyl]pyrimidin-2-amine
CID 147955243
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
N,N'-diamino-2-[[2-(cyclopropylsulfinylamino)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]pyrimidine-5-carboximidamide;ethane
CID 142425704
N,N'-diamino-2-[[2-(cyclopropylsulfinylamino)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]amino]pyrimidine-5-carboximidamide
CID 142425705

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(difluoromethoxy)-2-fluorophenyl]-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]ethyl]methanesulfonamide?
The IUPAC name of N-[(2S)-2-[4-(difluoromethoxy)-2-fluorophenyl]-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]ethyl]methanesulfonamide (CID 146676723) is N-[(2S)-2-[4-(difluoromethoxy)-2-fluorophenyl]-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[(2S)-2-[4-(difluoromethoxy)-2-fluorophenyl]-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[(2S)-2-[4-(difluoromethoxy)-2-fluorophenyl]-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]ethyl]methanesulfonamide is CS(=O)(=O)NC[C@@H](Nc1ncc(-c2nnc(C(F)F)o2)cn1)c1ccc(OC(F)F)cc1F.
What is the InChIKey of N-[(2S)-2-[4-(difluoromethoxy)-2-fluorophenyl]-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]ethyl]methanesulfonamide?
The InChIKey is JTUZSCSVQHTPBR-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H15F5N6O4S/c1-33(29,30)25-7-12(10-3-2-9(4-11(10)18)31-16(21)22)26-17-23-5-8(6-24-17)14-27-28-15(32-14)13(19)20/h2-6,12-13,16,25H,7H2,1H3,(H,23,24,26)/t12-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(difluoromethoxy)-2-fluorophenyl]-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]ethyl]methanesulfonamide?
N-[(2S)-2-[4-(difluoromethoxy)-2-fluorophenyl]-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]ethyl]methanesulfonamide has a molecular weight of 494.40 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(difluoromethoxy)-2-fluorophenyl]-2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]ethyl]methanesulfonamide is sourced from PubChem (CID 146676723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).