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

C17H21F5N6O3S — CID 155681998

IUPAC(1R)-1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-2,2-difluoro-6-azaspiro[2.5]octane-6-sulfonamide
SMILESCC(C)(C)n1ncc(-c2nc([C@@H]3C(F)(F)C34CCN(S(N)(=O)=O)CC4)no2)c1C(F)(F)F
InChIInChI=1S/C17H21F5N6O3S/c1-14(2,3)28-11(17(20,21)22)9(8-24-28)13-25-12(26-31-13)10-15(16(10,18)19)4-6-27(7-5-15)32(23,29)30/h8,10H,4-7H2,1-3H3,(H2,23,29,30)/t10-/m0/s1
InChIKeyNMFKFNGBOPHNFL-JTQLQIEISA-N
MW484.45 g/mol
LogP2.73
Rot. Bonds3

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

(1R)-1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-2,2-difluoro-6-azaspiro[2.5]octane-6-sulfonamide (PubChem CID 155681998) has the molecular formula C17H21F5N6O3S and a molecular weight of 484.45 g/mol. Its IUPAC name is (1R)-1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-2,2-difluoro-6-azaspiro[2.5]octane-6-sulfonamide.

Molecular Properties

Compound Name(1R)-1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-2,2-difluoro-6-azaspiro[2.5]octane-6-sulfonamide
PubChem CID155681998
Molecular FormulaC17H21F5N6O3S
Molecular Weight484.45 g/mol
Exact Mass484.13
IUPAC Name(1R)-1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-2,2-difluoro-6-azaspiro[2.5]octane-6-sulfonamide
SMILESCC(C)(C)n1ncc(-c2nc([C@@H]3C(F)(F)C34CCN(S(N)(=O)=O)CC4)no2)c1C(F)(F)F
InChIInChI=1S/C17H21F5N6O3S/c1-14(2,3)28-11(17(20,21)22)9(8-24-28)13-25-12(26-31-13)10-15(16(10,18)19)4-6-27(7-5-15)32(23,29)30/h8,10H,4-7H2,1-3H3,(H2,23,29,30)/t10-/m0/s1
InChIKeyNMFKFNGBOPHNFL-JTQLQIEISA-N
XLogP2.73
TPSA120.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R)-1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-2,2-difluoro-6-azaspiro[2.5]octane-6-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-2,2-difluoro-6-azaspiro[2.5]octane-6-sulfonamide?
The IUPAC name of (1R)-1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-2,2-difluoro-6-azaspiro[2.5]octane-6-sulfonamide (CID 155681998) is (1R)-1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-2,2-difluoro-6-azaspiro[2.5]octane-6-sulfonamide.
What is the SMILES notation for (1R)-1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-2,2-difluoro-6-azaspiro[2.5]octane-6-sulfonamide?
The canonical SMILES for (1R)-1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-2,2-difluoro-6-azaspiro[2.5]octane-6-sulfonamide is CC(C)(C)n1ncc(-c2nc([C@@H]3C(F)(F)C34CCN(S(N)(=O)=O)CC4)no2)c1C(F)(F)F.
What is the InChIKey of (1R)-1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-2,2-difluoro-6-azaspiro[2.5]octane-6-sulfonamide?
The InChIKey is NMFKFNGBOPHNFL-JTQLQIEISA-N. The full InChI is InChI=1S/C17H21F5N6O3S/c1-14(2,3)28-11(17(20,21)22)9(8-24-28)13-25-12(26-31-13)10-15(16(10,18)19)4-6-27(7-5-15)32(23,29)30/h8,10H,4-7H2,1-3H3,(H2,23,29,30)/t10-/m0/s1.
What are the key properties of (1R)-1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-2,2-difluoro-6-azaspiro[2.5]octane-6-sulfonamide?
(1R)-1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-2,2-difluoro-6-azaspiro[2.5]octane-6-sulfonamide has a molecular weight of 484.45 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-2,2-difluoro-6-azaspiro[2.5]octane-6-sulfonamide is sourced from PubChem (CID 155681998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).