6-[[6-[3-(1,1-difluoroethyl)phenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one

C19H19F2N3O2 — CID 155386803

IUPAC6-[[6-[3-(1,1-difluoroethyl)phenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one
SMILESCc1ncc(-c2cccc(C(C)(F)F)c2)nc1CN1CC2(CC2)OC1=O
InChIInChI=1S/C19H19F2N3O2/c1-12-16(10-24-11-19(6-7-19)26-17(24)25)23-15(9-22-12)13-4-3-5-14(8-13)18(2,20)21/h3-5,8-9H,6-7,10-11H2,1-2H3
InChIKeyVYWIDDWHSQWJIW-UHFFFAOYSA-N
MW359.38 g/mol
LogP4.05
Rot. Bonds4

About 6-[[6-[3-(1,1-difluoroethyl)phenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one

6-[[6-[3-(1,1-difluoroethyl)phenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one (PubChem CID 155386803) has the molecular formula C19H19F2N3O2 and a molecular weight of 359.38 g/mol. Its IUPAC name is 6-[[6-[3-(1,1-difluoroethyl)phenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one.

Molecular Properties

Compound Name6-[[6-[3-(1,1-difluoroethyl)phenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one
PubChem CID155386803
Molecular FormulaC19H19F2N3O2
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name6-[[6-[3-(1,1-difluoroethyl)phenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one
SMILESCc1ncc(-c2cccc(C(C)(F)F)c2)nc1CN1CC2(CC2)OC1=O
InChIInChI=1S/C19H19F2N3O2/c1-12-16(10-24-11-19(6-7-19)26-17(24)25)23-15(9-22-12)13-4-3-5-14(8-13)18(2,20)21/h3-5,8-9H,6-7,10-11H2,1-2H3
InChIKeyVYWIDDWHSQWJIW-UHFFFAOYSA-N
XLogP4.05
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-[3-(1,1-difluoroethyl)phenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one?
The IUPAC name of 6-[[6-[3-(1,1-difluoroethyl)phenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one (CID 155386803) is 6-[[6-[3-(1,1-difluoroethyl)phenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one.
What is the SMILES notation for 6-[[6-[3-(1,1-difluoroethyl)phenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one?
The canonical SMILES for 6-[[6-[3-(1,1-difluoroethyl)phenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one is Cc1ncc(-c2cccc(C(C)(F)F)c2)nc1CN1CC2(CC2)OC1=O.
What is the InChIKey of 6-[[6-[3-(1,1-difluoroethyl)phenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one?
The InChIKey is VYWIDDWHSQWJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O2/c1-12-16(10-24-11-19(6-7-19)26-17(24)25)23-15(9-22-12)13-4-3-5-14(8-13)18(2,20)21/h3-5,8-9H,6-7,10-11H2,1-2H3.
What are the key properties of 6-[[6-[3-(1,1-difluoroethyl)phenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one?
6-[[6-[3-(1,1-difluoroethyl)phenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one has a molecular weight of 359.38 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[3-(1,1-difluoroethyl)phenyl]-3-methylpyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one is sourced from PubChem (CID 155386803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).