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6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[2-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyrimidin-5-yl]methanone

C18H18F5N3O2S — CID 163440005

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[2-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(CCc2cccc(S(F)(F)(F)(F)F)c2)nc1)N1CCC12COC2
InChIInChI=1S/C18H18F5N3O2S/c19-29(20,21,22,23)15-3-1-2-13(8-15)4-5-16-24-9-14(10-25-16)17(27)26-7-6-18(26)11-28-12-18/h1-3,8-10H,4-7,11-12H2
InChIKeyAXRYRWSIUAYFEA-UHFFFAOYSA-N
MW435.42 g/mol
LogP4.53
Rot. Bonds5

About 6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[2-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyrimidin-5-yl]methanone

6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[2-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyrimidin-5-yl]methanone (PubChem CID 163440005) has the molecular formula C18H18F5N3O2S and a molecular weight of 435.42 g/mol. Its IUPAC name is 6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[2-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[2-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyrimidin-5-yl]methanone
PubChem CID163440005
Molecular FormulaC18H18F5N3O2S
Molecular Weight435.42 g/mol
Exact Mass435.10
IUPAC Name6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[2-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(CCc2cccc(S(F)(F)(F)(F)F)c2)nc1)N1CCC12COC2
InChIInChI=1S/C18H18F5N3O2S/c19-29(20,21,22,23)15-3-1-2-13(8-15)4-5-16-24-9-14(10-25-16)17(27)26-7-6-18(26)11-28-12-18/h1-3,8-10H,4-7,11-12H2
InChIKeyAXRYRWSIUAYFEA-UHFFFAOYSA-N
XLogP4.53
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[2-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyrimidin-5-yl]methanone?
The IUPAC name of 6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[2-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyrimidin-5-yl]methanone (CID 163440005) is 6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[2-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyrimidin-5-yl]methanone.
What is the SMILES notation for 6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[2-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyrimidin-5-yl]methanone?
The canonical SMILES for 6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[2-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyrimidin-5-yl]methanone is O=C(c1cnc(CCc2cccc(S(F)(F)(F)(F)F)c2)nc1)N1CCC12COC2.
What is the InChIKey of 6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[2-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyrimidin-5-yl]methanone?
The InChIKey is AXRYRWSIUAYFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N3O2S/c19-29(20,21,22,23)15-3-1-2-13(8-15)4-5-16-24-9-14(10-25-16)17(27)26-7-6-18(26)11-28-12-18/h1-3,8-10H,4-7,11-12H2.
What are the key properties of 6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[2-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyrimidin-5-yl]methanone?
6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[2-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyrimidin-5-yl]methanone has a molecular weight of 435.42 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[2-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]pyrimidin-5-yl]methanone is sourced from PubChem (CID 163440005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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