[3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone

C17H20F3N3O2 — CID 155941220

IUPAC[3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone
SMILESO=C(C1CC(F)(F)C1)N1CC2CCCC2(COc2ncc(F)cn2)C1
InChIInChI=1S/C17H20F3N3O2/c18-13-6-21-15(22-7-13)25-10-16-3-1-2-12(16)8-23(9-16)14(24)11-4-17(19,20)5-11/h6-7,11-12H,1-5,8-10H2
InChIKeyRAEHISONHNZQCZ-UHFFFAOYSA-N
MW355.36 g/mol
LogP2.67
Rot. Bonds4

About [3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone

[3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone (PubChem CID 155941220) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is [3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone.

Molecular Properties

Compound Name[3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone
PubChem CID155941220
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Name[3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone
SMILESO=C(C1CC(F)(F)C1)N1CC2CCCC2(COc2ncc(F)cn2)C1
InChIInChI=1S/C17H20F3N3O2/c18-13-6-21-15(22-7-13)25-10-16-3-1-2-12(16)8-23(9-16)14(24)11-4-17(19,20)5-11/h6-7,11-12H,1-5,8-10H2
InChIKeyRAEHISONHNZQCZ-UHFFFAOYSA-N
XLogP2.67
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone?
The IUPAC name of [3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone (CID 155941220) is [3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone.
What is the SMILES notation for [3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone?
The canonical SMILES for [3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone is O=C(C1CC(F)(F)C1)N1CC2CCCC2(COc2ncc(F)cn2)C1.
What is the InChIKey of [3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone?
The InChIKey is RAEHISONHNZQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c18-13-6-21-15(22-7-13)25-10-16-3-1-2-12(16)8-23(9-16)14(24)11-4-17(19,20)5-11/h6-7,11-12H,1-5,8-10H2.
What are the key properties of [3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone?
[3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone has a molecular weight of 355.36 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(3,3-difluorocyclobutyl)methanone is sourced from PubChem (CID 155941220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).