[7-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone

C21H28F2N2O3 — CID 164710403

IUPAC[7-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
SMILESCC1(O)CC(C(=O)N2CC3(CCC(Oc4ccc(C(C)(F)F)cn4)CC3)C2)C1
InChIInChI=1S/C21H28F2N2O3/c1-19(27)9-14(10-19)18(26)25-12-21(13-25)7-5-16(6-8-21)28-17-4-3-15(11-24-17)20(2,22)23/h3-4,11,14,16,27H,5-10,12-13H2,1-2H3
InChIKeyYPAHSZFGSPHYTN-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.50
Rot. Bonds4

About [7-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone

[7-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (PubChem CID 164710403) has the molecular formula C21H28F2N2O3 and a molecular weight of 394.46 g/mol. Its IUPAC name is [7-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.

Molecular Properties

Compound Name[7-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
PubChem CID164710403
Molecular FormulaC21H28F2N2O3
Molecular Weight394.46 g/mol
Exact Mass394.21
IUPAC Name[7-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
SMILESCC1(O)CC(C(=O)N2CC3(CCC(Oc4ccc(C(C)(F)F)cn4)CC3)C2)C1
InChIInChI=1S/C21H28F2N2O3/c1-19(27)9-14(10-19)18(26)25-12-21(13-25)7-5-16(6-8-21)28-17-4-3-15(11-24-17)20(2,22)23/h3-4,11,14,16,27H,5-10,12-13H2,1-2H3
InChIKeyYPAHSZFGSPHYTN-UHFFFAOYSA-N
XLogP3.50
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The IUPAC name of [7-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (CID 164710403) is [7-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.
What is the SMILES notation for [7-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The canonical SMILES for [7-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is CC1(O)CC(C(=O)N2CC3(CCC(Oc4ccc(C(C)(F)F)cn4)CC3)C2)C1.
What is the InChIKey of [7-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The InChIKey is YPAHSZFGSPHYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N2O3/c1-19(27)9-14(10-19)18(26)25-12-21(13-25)7-5-16(6-8-21)28-17-4-3-15(11-24-17)20(2,22)23/h3-4,11,14,16,27H,5-10,12-13H2,1-2H3.
What are the key properties of [7-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
[7-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone has a molecular weight of 394.46 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is sourced from PubChem (CID 164710403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).