2-[[5-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]-N,N-dimethylethanesulfinamide

C20H18F3N5O2S — CID 172606543

IUPAC2-[[5-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]-N,N-dimethylethanesulfinamide
SMILESCN(C)S(=O)CCNc1nnc(-c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)o1
InChIInChI=1S/C20H18F3N5O2S/c1-28(2)31(29)8-7-24-20-27-26-19(30-20)16-14-9-13(22)10-15(23)18(14)25-17(16)11-3-5-12(21)6-4-11/h3-6,9-10,25H,7-8H2,1-2H3,(H,24,27)
InChIKeyGWMQLOSNBUWJNB-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.94
Rot. Bonds7

About 2-[[5-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]-N,N-dimethylethanesulfinamide

2-[[5-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]-N,N-dimethylethanesulfinamide (PubChem CID 172606543) has the molecular formula C20H18F3N5O2S and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-[[5-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]-N,N-dimethylethanesulfinamide.

Molecular Properties

Compound Name2-[[5-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]-N,N-dimethylethanesulfinamide
PubChem CID172606543
Molecular FormulaC20H18F3N5O2S
Molecular Weight449.46 g/mol
Exact Mass449.11
IUPAC Name2-[[5-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]-N,N-dimethylethanesulfinamide
SMILESCN(C)S(=O)CCNc1nnc(-c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)o1
InChIInChI=1S/C20H18F3N5O2S/c1-28(2)31(29)8-7-24-20-27-26-19(30-20)16-14-9-13(22)10-15(23)18(14)25-17(16)11-3-5-12(21)6-4-11/h3-6,9-10,25H,7-8H2,1-2H3,(H,24,27)
InChIKeyGWMQLOSNBUWJNB-UHFFFAOYSA-N
XLogP3.94
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]-N,N-dimethylethanesulfinamide?
The IUPAC name of 2-[[5-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]-N,N-dimethylethanesulfinamide (CID 172606543) is 2-[[5-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]-N,N-dimethylethanesulfinamide.
What is the SMILES notation for 2-[[5-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]-N,N-dimethylethanesulfinamide?
The canonical SMILES for 2-[[5-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]-N,N-dimethylethanesulfinamide is CN(C)S(=O)CCNc1nnc(-c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)o1.
What is the InChIKey of 2-[[5-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]-N,N-dimethylethanesulfinamide?
The InChIKey is GWMQLOSNBUWJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2S/c1-28(2)31(29)8-7-24-20-27-26-19(30-20)16-14-9-13(22)10-15(23)18(14)25-17(16)11-3-5-12(21)6-4-11/h3-6,9-10,25H,7-8H2,1-2H3,(H,24,27).
What are the key properties of 2-[[5-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]-N,N-dimethylethanesulfinamide?
2-[[5-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]-N,N-dimethylethanesulfinamide has a molecular weight of 449.46 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1,3,4-oxadiazol-2-yl]amino]-N,N-dimethylethanesulfinamide is sourced from PubChem (CID 172606543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).