[3a-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-fluoro-3-pyridinyl)methanone

C19H21FN4O2 — CID 155798568

IUPAC[3a-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-fluoro-3-pyridinyl)methanone
SMILESCc1cnc(OCC23CCCC2CN(C(=O)c2cncc(F)c2)C3)nc1
InChIInChI=1S/C19H21FN4O2/c1-13-6-22-18(23-7-13)26-12-19-4-2-3-15(19)10-24(11-19)17(25)14-5-16(20)9-21-8-14/h5-9,15H,2-4,10-12H2,1H3
InChIKeyYFOWXSNTEHRVIA-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.64
Rot. Bonds4

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

[3a-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-fluoro-3-pyridinyl)methanone (PubChem CID 155798568) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is [3a-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-fluoro-3-pyridinyl)methanone.

Molecular Properties

Compound Name[3a-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-fluoro-3-pyridinyl)methanone
PubChem CID155798568
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name[3a-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-fluoro-3-pyridinyl)methanone
SMILESCc1cnc(OCC23CCCC2CN(C(=O)c2cncc(F)c2)C3)nc1
InChIInChI=1S/C19H21FN4O2/c1-13-6-22-18(23-7-13)26-12-19-4-2-3-15(19)10-24(11-19)17(25)14-5-16(20)9-21-8-14/h5-9,15H,2-4,10-12H2,1H3
InChIKeyYFOWXSNTEHRVIA-UHFFFAOYSA-N
XLogP2.64
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3a-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-fluoro-3-pyridinyl)methanone with MolForge

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Related Compounds

[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-3-pyridinyl)methanone
CID 97421596
[3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1H-pyrazol-5-yl)methanone
CID 155941276
1-[3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 155941296
[3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-piperidin-1-ylpyridazin-3-yl)methanone
CID 155941347
(3aS,6aR)-2-(5-methylpyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682254
[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 171696317
(3-cyclopropyl-3-hydroxyazetidin-1-yl)-(5-fluoro-3-pyridinyl)methanone
CID 104786148
[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethylpyrimidin-5-yl)methanone
CID 72930329
[(3aS,6aS)-3a-(pyridin-3-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155853738
(5-fluoro-3-pyridinyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 113265528
[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 97421490
methyl (3aS,6aS)-5-(5-methylpyridine-3-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162626109

Frequently Asked Questions

What is the IUPAC name of [3a-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-fluoro-3-pyridinyl)methanone?
The IUPAC name of [3a-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-fluoro-3-pyridinyl)methanone (CID 155798568) is [3a-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-fluoro-3-pyridinyl)methanone.
What is the SMILES notation for [3a-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-fluoro-3-pyridinyl)methanone?
The canonical SMILES for [3a-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-fluoro-3-pyridinyl)methanone is Cc1cnc(OCC23CCCC2CN(C(=O)c2cncc(F)c2)C3)nc1.
What is the InChIKey of [3a-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-fluoro-3-pyridinyl)methanone?
The InChIKey is YFOWXSNTEHRVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2/c1-13-6-22-18(23-7-13)26-12-19-4-2-3-15(19)10-24(11-19)17(25)14-5-16(20)9-21-8-14/h5-9,15H,2-4,10-12H2,1H3.
What are the key properties of [3a-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-fluoro-3-pyridinyl)methanone?
[3a-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-fluoro-3-pyridinyl)methanone has a molecular weight of 356.40 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3a-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-fluoro-3-pyridinyl)methanone is sourced from PubChem (CID 155798568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).