N-[3-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]methanesulfonamide

C20H20F2N8O3S — CID 162722177

IUPACN-[3-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCC(c1ccc(-c2nnc(C(F)F)o2)cc1)n1cc(-c2ccc(N)nc2)nn1
InChIInChI=1S/C20H20F2N8O3S/c1-34(31,32)25-9-8-16(30-11-15(26-29-30)14-6-7-17(23)24-10-14)12-2-4-13(5-3-12)19-27-28-20(33-19)18(21)22/h2-7,10-11,16,18,25H,8-9H2,1H3,(H2,23,24)
InChIKeyXXWMNFBQUDBOBV-UHFFFAOYSA-N
MW490.50 g/mol
LogP2.44
Rot. Bonds9

About N-[3-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]methanesulfonamide

N-[3-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]methanesulfonamide (PubChem CID 162722177) has the molecular formula C20H20F2N8O3S and a molecular weight of 490.50 g/mol. Its IUPAC name is N-[3-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]methanesulfonamide
PubChem CID162722177
Molecular FormulaC20H20F2N8O3S
Molecular Weight490.50 g/mol
Exact Mass490.13
IUPAC NameN-[3-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCC(c1ccc(-c2nnc(C(F)F)o2)cc1)n1cc(-c2ccc(N)nc2)nn1
InChIInChI=1S/C20H20F2N8O3S/c1-34(31,32)25-9-8-16(30-11-15(26-29-30)14-6-7-17(23)24-10-14)12-2-4-13(5-3-12)19-27-28-20(33-19)18(21)22/h2-7,10-11,16,18,25H,8-9H2,1H3,(H2,23,24)
InChIKeyXXWMNFBQUDBOBV-UHFFFAOYSA-N
XLogP2.44
TPSA154.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

5-(1-(4-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)-2,3-difluorobenzyl)-1H-1,2,3-triazol-4-yl)pyridin-2-amine
CID 162721884
5-[1-[[2-Chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]pyridin-2-amine
CID 162721900
N-[(3R)-3-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]methanesulfonamide
CID 162721924
2-(4-(6-aminopyridin-3-yl)-1H-1,2,3-triazol-1-yl)-2-(4-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)phenyl)ethan-1-ol
CID 162721944
5-[1-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]pyridin-3-amine
CID 162722002
5-[1-[1-[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]ethyl]triazol-4-yl]pyridin-2-amine
CID 162722011
5-[1-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]pyridin-2-amine
CID 162722077
5-[1-[1-[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]triazol-4-yl]pyridin-2-amine
CID 162722103
5-(1-(1-(5-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)pyridin-2-yl)ethyl)-1H-1,2,3-triazol-4-yl)pyridin-2-amine
CID 162722116
5-[1-[(1S)-1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-pyrrolidin-1-ylethyl]triazol-4-yl]pyridin-2-amine
CID 162722164
6-[1-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]isoquinolin-3-amine
CID 162722183
5-(1-(4-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)benzyl)-1H-pyrazol-4-yl)pyridin-2-amine
CID 162722219

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]methanesulfonamide (CID 162722177) is N-[3-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]methanesulfonamide is CS(=O)(=O)NCCC(c1ccc(-c2nnc(C(F)F)o2)cc1)n1cc(-c2ccc(N)nc2)nn1.
What is the InChIKey of N-[3-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]methanesulfonamide?
The InChIKey is XXWMNFBQUDBOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N8O3S/c1-34(31,32)25-9-8-16(30-11-15(26-29-30)14-6-7-17(23)24-10-14)12-2-4-13(5-3-12)19-27-28-20(33-19)18(21)22/h2-7,10-11,16,18,25H,8-9H2,1H3,(H2,23,24).
What are the key properties of N-[3-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]methanesulfonamide?
N-[3-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]methanesulfonamide has a molecular weight of 490.50 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]methanesulfonamide is sourced from PubChem (CID 162722177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).