(1R)-2,2-difluoro-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-6-azaspiro[2.5]octane-6-sulfonamide

C14H15F5N6O3S — CID 155681935

IUPAC(1R)-2,2-difluoro-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-6-azaspiro[2.5]octane-6-sulfonamide
SMILESCn1ncc(-c2nc([C@@H]3C(F)(F)C34CCN(S(N)(=O)=O)CC4)no2)c1C(F)(F)F
InChIInChI=1S/C14H15F5N6O3S/c1-24-9(14(17,18)19)7(6-21-24)11-22-10(23-28-11)8-12(13(8,15)16)2-4-25(5-3-12)29(20,26)27/h6,8H,2-5H2,1H3,(H2,20,26,27)/t8-/m0/s1
InChIKeyJKHZDQQOKAJZPJ-QMMMGPOBSA-N
MW442.37 g/mol
LogP1.51
Rot. Bonds3

About (1R)-2,2-difluoro-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-6-azaspiro[2.5]octane-6-sulfonamide

(1R)-2,2-difluoro-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-6-azaspiro[2.5]octane-6-sulfonamide (PubChem CID 155681935) has the molecular formula C14H15F5N6O3S and a molecular weight of 442.37 g/mol. Its IUPAC name is (1R)-2,2-difluoro-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-6-azaspiro[2.5]octane-6-sulfonamide.

Molecular Properties

Compound Name(1R)-2,2-difluoro-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-6-azaspiro[2.5]octane-6-sulfonamide
PubChem CID155681935
Molecular FormulaC14H15F5N6O3S
Molecular Weight442.37 g/mol
Exact Mass442.08
IUPAC Name(1R)-2,2-difluoro-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-6-azaspiro[2.5]octane-6-sulfonamide
SMILESCn1ncc(-c2nc([C@@H]3C(F)(F)C34CCN(S(N)(=O)=O)CC4)no2)c1C(F)(F)F
InChIInChI=1S/C14H15F5N6O3S/c1-24-9(14(17,18)19)7(6-21-24)11-22-10(23-28-11)8-12(13(8,15)16)2-4-25(5-3-12)29(20,26)27/h6,8H,2-5H2,1H3,(H2,20,26,27)/t8-/m0/s1
InChIKeyJKHZDQQOKAJZPJ-QMMMGPOBSA-N
XLogP1.51
TPSA120.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.37
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R)-2,2-difluoro-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-6-azaspiro[2.5]octane-6-sulfonamide?
The IUPAC name of (1R)-2,2-difluoro-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-6-azaspiro[2.5]octane-6-sulfonamide (CID 155681935) is (1R)-2,2-difluoro-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-6-azaspiro[2.5]octane-6-sulfonamide.
What is the SMILES notation for (1R)-2,2-difluoro-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-6-azaspiro[2.5]octane-6-sulfonamide?
The canonical SMILES for (1R)-2,2-difluoro-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-6-azaspiro[2.5]octane-6-sulfonamide is Cn1ncc(-c2nc([C@@H]3C(F)(F)C34CCN(S(N)(=O)=O)CC4)no2)c1C(F)(F)F.
What is the InChIKey of (1R)-2,2-difluoro-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-6-azaspiro[2.5]octane-6-sulfonamide?
The InChIKey is JKHZDQQOKAJZPJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H15F5N6O3S/c1-24-9(14(17,18)19)7(6-21-24)11-22-10(23-28-11)8-12(13(8,15)16)2-4-25(5-3-12)29(20,26)27/h6,8H,2-5H2,1H3,(H2,20,26,27)/t8-/m0/s1.
What are the key properties of (1R)-2,2-difluoro-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-6-azaspiro[2.5]octane-6-sulfonamide?
(1R)-2,2-difluoro-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-6-azaspiro[2.5]octane-6-sulfonamide has a molecular weight of 442.37 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2,2-difluoro-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-6-azaspiro[2.5]octane-6-sulfonamide is sourced from PubChem (CID 155681935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).