(2R)-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]butan-1-one

C19H20F4N4O2 — CID 174251433

IUPAC(2R)-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]butan-1-one
SMILESCC[C@@H](Nc1nnc(-c2ccc(C(F)F)cc2)o1)C(=O)N1CC[C@]2(C1)CC2(F)F
InChIInChI=1S/C19H20F4N4O2/c1-2-13(16(28)27-8-7-18(10-27)9-19(18,22)23)24-17-26-25-15(29-17)12-5-3-11(4-6-12)14(20)21/h3-6,13-14H,2,7-10H2,1H3,(H,24,26)/t13-,18-/m1/s1
InChIKeyNNDZAMSESIOAJH-FZKQIMNGSA-N
MW412.39 g/mol
LogP4.12
Rot. Bonds6

About (2R)-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]butan-1-one

(2R)-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]butan-1-one (PubChem CID 174251433) has the molecular formula C19H20F4N4O2 and a molecular weight of 412.39 g/mol. Its IUPAC name is (2R)-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]butan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]butan-1-one
PubChem CID174251433
Molecular FormulaC19H20F4N4O2
Molecular Weight412.39 g/mol
Exact Mass412.15
IUPAC Name(2R)-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]butan-1-one
SMILESCC[C@@H](Nc1nnc(-c2ccc(C(F)F)cc2)o1)C(=O)N1CC[C@]2(C1)CC2(F)F
InChIInChI=1S/C19H20F4N4O2/c1-2-13(16(28)27-8-7-18(10-27)9-19(18,22)23)24-17-26-25-15(29-17)12-5-3-11(4-6-12)14(20)21/h3-6,13-14H,2,7-10H2,1H3,(H,24,26)/t13-,18-/m1/s1
InChIKeyNNDZAMSESIOAJH-FZKQIMNGSA-N
XLogP4.12
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]butan-1-one?
The IUPAC name of (2R)-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]butan-1-one (CID 174251433) is (2R)-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]butan-1-one.
What is the SMILES notation for (2R)-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]butan-1-one?
The canonical SMILES for (2R)-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]butan-1-one is CC[C@@H](Nc1nnc(-c2ccc(C(F)F)cc2)o1)C(=O)N1CC[C@]2(C1)CC2(F)F.
What is the InChIKey of (2R)-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]butan-1-one?
The InChIKey is NNDZAMSESIOAJH-FZKQIMNGSA-N. The full InChI is InChI=1S/C19H20F4N4O2/c1-2-13(16(28)27-8-7-18(10-27)9-19(18,22)23)24-17-26-25-15(29-17)12-5-3-11(4-6-12)14(20)21/h3-6,13-14H,2,7-10H2,1H3,(H,24,26)/t13-,18-/m1/s1.
What are the key properties of (2R)-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]butan-1-one?
(2R)-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]butan-1-one has a molecular weight of 412.39 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]butan-1-one is sourced from PubChem (CID 174251433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).