(3aR,6aR)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole

C17H19FN4O — CID 124782656

IUPAC(3aR,6aR)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESFc1cnc(N2C[C@@H]3CCC[C@]3(COc3ccccn3)C2)nc1
InChIInChI=1S/C17H19FN4O/c18-14-8-20-16(21-9-14)22-10-13-4-3-6-17(13,11-22)12-23-15-5-1-2-7-19-15/h1-2,5,7-9,13H,3-4,6,10-12H2/t13-,17+/m0/s1
InChIKeyITGUNACMLANPQO-SUMWQHHRSA-N
MW314.36 g/mol
LogP2.70
Rot. Bonds4

About (3aR,6aR)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole

(3aR,6aR)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 124782656) has the molecular formula C17H19FN4O and a molecular weight of 314.36 g/mol. Its IUPAC name is (3aR,6aR)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID124782656
Molecular FormulaC17H19FN4O
Molecular Weight314.36 g/mol
Exact Mass314.15
IUPAC Name(3aR,6aR)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESFc1cnc(N2C[C@@H]3CCC[C@]3(COc3ccccn3)C2)nc1
InChIInChI=1S/C17H19FN4O/c18-14-8-20-16(21-9-14)22-10-13-4-3-6-17(13,11-22)12-23-15-5-1-2-7-19-15/h1-2,5,7-9,13H,3-4,6,10-12H2/t13-,17+/m0/s1
InChIKeyITGUNACMLANPQO-SUMWQHHRSA-N
XLogP2.70
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of (3aR,6aR)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (CID 124782656) is (3aR,6aR)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,6aR)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for (3aR,6aR)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is Fc1cnc(N2C[C@@H]3CCC[C@]3(COc3ccccn3)C2)nc1.
What is the InChIKey of (3aR,6aR)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is ITGUNACMLANPQO-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H19FN4O/c18-14-8-20-16(21-9-14)22-10-13-4-3-6-17(13,11-22)12-23-15-5-1-2-7-19-15/h1-2,5,7-9,13H,3-4,6,10-12H2/t13-,17+/m0/s1.
What are the key properties of (3aR,6aR)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
(3aR,6aR)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 314.36 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 124782656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).