1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]ethanone

C17H18ClF2N5O2 — CID 171631875

IUPAC1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]ethanone
SMILESO=C(CNc1nnc(-c2ccc(Cl)nc2C(F)F)o1)N1CCC2(CC1)CC2
InChIInChI=1S/C17H18ClF2N5O2/c18-11-2-1-10(13(22-11)14(19)20)15-23-24-16(27-15)21-9-12(26)25-7-5-17(3-4-17)6-8-25/h1-2,14H,3-9H2,(H,21,24)
InChIKeyHNRKWQOZSSQECE-UHFFFAOYSA-N
MW397.81 g/mol
LogP3.54
Rot. Bonds5

About 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]ethanone

1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]ethanone (PubChem CID 171631875) has the molecular formula C17H18ClF2N5O2 and a molecular weight of 397.81 g/mol. Its IUPAC name is 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]ethanone.

Molecular Properties

Compound Name1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]ethanone
PubChem CID171631875
Molecular FormulaC17H18ClF2N5O2
Molecular Weight397.81 g/mol
Exact Mass397.11
IUPAC Name1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]ethanone
SMILESO=C(CNc1nnc(-c2ccc(Cl)nc2C(F)F)o1)N1CCC2(CC1)CC2
InChIInChI=1S/C17H18ClF2N5O2/c18-11-2-1-10(13(22-11)14(19)20)15-23-24-16(27-15)21-9-12(26)25-7-5-17(3-4-17)6-8-25/h1-2,14H,3-9H2,(H,21,24)
InChIKeyHNRKWQOZSSQECE-UHFFFAOYSA-N
XLogP3.54
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.81
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]ethanone?
The IUPAC name of 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]ethanone (CID 171631875) is 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]ethanone.
What is the SMILES notation for 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]ethanone?
The canonical SMILES for 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]ethanone is O=C(CNc1nnc(-c2ccc(Cl)nc2C(F)F)o1)N1CCC2(CC1)CC2.
What is the InChIKey of 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]ethanone?
The InChIKey is HNRKWQOZSSQECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2N5O2/c18-11-2-1-10(13(22-11)14(19)20)15-23-24-16(27-15)21-9-12(26)25-7-5-17(3-4-17)6-8-25/h1-2,14H,3-9H2,(H,21,24).
What are the key properties of 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]ethanone?
1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]ethanone has a molecular weight of 397.81 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]ethanone is sourced from PubChem (CID 171631875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).