6-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one

C17H14F3N3O2 — CID 155386826

IUPAC6-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one
SMILESO=C1OC2(CC2)CN1Cc1cncc(-c2ccc(F)c(C(F)F)c2)n1
InChIInChI=1S/C17H14F3N3O2/c18-13-2-1-10(5-12(13)15(19)20)14-7-21-6-11(22-14)8-23-9-17(3-4-17)25-16(23)24/h1-2,5-7,15H,3-4,8-9H2
InChIKeyKZMPDDVHWIESKP-UHFFFAOYSA-N
MW349.31 g/mol
LogP3.71
Rot. Bonds4

About 6-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one

6-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one (PubChem CID 155386826) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is 6-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one.

Molecular Properties

Compound Name6-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one
PubChem CID155386826
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name6-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one
SMILESO=C1OC2(CC2)CN1Cc1cncc(-c2ccc(F)c(C(F)F)c2)n1
InChIInChI=1S/C17H14F3N3O2/c18-13-2-1-10(5-12(13)15(19)20)14-7-21-6-11(22-14)8-23-9-17(3-4-17)25-16(23)24/h1-2,5-7,15H,3-4,8-9H2
InChIKeyKZMPDDVHWIESKP-UHFFFAOYSA-N
XLogP3.71
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one?
The IUPAC name of 6-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one (CID 155386826) is 6-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one.
What is the SMILES notation for 6-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one?
The canonical SMILES for 6-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one is O=C1OC2(CC2)CN1Cc1cncc(-c2ccc(F)c(C(F)F)c2)n1.
What is the InChIKey of 6-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one?
The InChIKey is KZMPDDVHWIESKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2/c18-13-2-1-10(5-12(13)15(19)20)14-7-21-6-11(22-14)8-23-9-17(3-4-17)25-16(23)24/h1-2,5-7,15H,3-4,8-9H2.
What are the key properties of 6-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one?
6-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one has a molecular weight of 349.31 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.4]heptan-5-one is sourced from PubChem (CID 155386826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).