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

C18H20ClF2N5O2 — CID 171632260

IUPAC(2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]propan-1-one
SMILESC[C@@H](Nc1nnc(-c2ccc(Cl)nc2C(F)F)o1)C(=O)N1CCC2(CC1)CC2
InChIInChI=1S/C18H20ClF2N5O2/c1-10(16(27)26-8-6-18(4-5-18)7-9-26)22-17-25-24-15(28-17)11-2-3-12(19)23-13(11)14(20)21/h2-3,10,14H,4-9H2,1H3,(H,22,25)/t10-/m1/s1
InChIKeyGMCLMHUMZUDKES-SNVBAGLBSA-N
MW411.84 g/mol
LogP3.93
Rot. Bonds5

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

(2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]propan-1-one (PubChem CID 171632260) has the molecular formula C18H20ClF2N5O2 and a molecular weight of 411.84 g/mol. Its IUPAC name is (2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]propan-1-one
PubChem CID171632260
Molecular FormulaC18H20ClF2N5O2
Molecular Weight411.84 g/mol
Exact Mass411.13
IUPAC Name(2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]propan-1-one
SMILESC[C@@H](Nc1nnc(-c2ccc(Cl)nc2C(F)F)o1)C(=O)N1CCC2(CC1)CC2
InChIInChI=1S/C18H20ClF2N5O2/c1-10(16(27)26-8-6-18(4-5-18)7-9-26)22-17-25-24-15(28-17)11-2-3-12(19)23-13(11)14(20)21/h2-3,10,14H,4-9H2,1H3,(H,22,25)/t10-/m1/s1
InChIKeyGMCLMHUMZUDKES-SNVBAGLBSA-N
XLogP3.93
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.84
LogP ≤ 53.93
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 (2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]propan-1-one?
The IUPAC name of (2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]propan-1-one (CID 171632260) is (2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]propan-1-one.
What is the SMILES notation for (2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]propan-1-one?
The canonical SMILES for (2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]propan-1-one is C[C@@H](Nc1nnc(-c2ccc(Cl)nc2C(F)F)o1)C(=O)N1CCC2(CC1)CC2.
What is the InChIKey of (2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]propan-1-one?
The InChIKey is GMCLMHUMZUDKES-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H20ClF2N5O2/c1-10(16(27)26-8-6-18(4-5-18)7-9-26)22-17-25-24-15(28-17)11-2-3-12(19)23-13(11)14(20)21/h2-3,10,14H,4-9H2,1H3,(H,22,25)/t10-/m1/s1.
What are the key properties of (2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]propan-1-one?
(2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]propan-1-one has a molecular weight of 411.84 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-[6-chloro-2-(difluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]propan-1-one is sourced from PubChem (CID 171632260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).