N-methyl-5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine

C20H17F3N6O3S — CID 58538527

IUPACN-methyl-5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine
SMILESCNc1ccc(Cn2nc(-c3nc(-c4ccc(S(=O)(=O)C(F)(F)F)cc4)no3)cc2C)cn1
InChIInChI=1S/C20H17F3N6O3S/c1-12-9-16(27-29(12)11-13-3-8-17(24-2)25-10-13)19-26-18(28-32-19)14-4-6-15(7-5-14)33(30,31)20(21,22)23/h3-10H,11H2,1-2H3,(H,24,25)
InChIKeyNRUKLNCCOUASMD-UHFFFAOYSA-N
MW478.46 g/mol
LogP3.69
Rot. Bonds6

About N-methyl-5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine

N-methyl-5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine (PubChem CID 58538527) has the molecular formula C20H17F3N6O3S and a molecular weight of 478.46 g/mol. Its IUPAC name is N-methyl-5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound NameN-methyl-5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine
PubChem CID58538527
Molecular FormulaC20H17F3N6O3S
Molecular Weight478.46 g/mol
Exact Mass478.10
IUPAC NameN-methyl-5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine
SMILESCNc1ccc(Cn2nc(-c3nc(-c4ccc(S(=O)(=O)C(F)(F)F)cc4)no3)cc2C)cn1
InChIInChI=1S/C20H17F3N6O3S/c1-12-9-16(27-29(12)11-13-3-8-17(24-2)25-10-13)19-26-18(28-32-19)14-4-6-15(7-5-14)33(30,31)20(21,22)23/h3-10H,11H2,1-2H3,(H,24,25)
InChIKeyNRUKLNCCOUASMD-UHFFFAOYSA-N
XLogP3.69
TPSA115.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine?
The IUPAC name of N-methyl-5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine (CID 58538527) is N-methyl-5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine.
What is the SMILES notation for N-methyl-5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine?
The canonical SMILES for N-methyl-5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine is CNc1ccc(Cn2nc(-c3nc(-c4ccc(S(=O)(=O)C(F)(F)F)cc4)no3)cc2C)cn1.
What is the InChIKey of N-methyl-5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine?
The InChIKey is NRUKLNCCOUASMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O3S/c1-12-9-16(27-29(12)11-13-3-8-17(24-2)25-10-13)19-26-18(28-32-19)14-4-6-15(7-5-14)33(30,31)20(21,22)23/h3-10H,11H2,1-2H3,(H,24,25).
What are the key properties of N-methyl-5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine?
N-methyl-5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine has a molecular weight of 478.46 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[[5-methyl-3-[3-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 58538527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).