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

C17H19FN4O3S — CID 155941329

IUPAC3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-2-pyridin-3-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESO=S(=O)(c1cccnc1)N1CC2CCCC2(COc2ncc(F)cn2)C1
InChIInChI=1S/C17H19FN4O3S/c18-14-7-20-16(21-8-14)25-12-17-5-1-3-13(17)10-22(11-17)26(23,24)15-4-2-6-19-9-15/h2,4,6-9,13H,1,3,5,10-12H2
InChIKeyLRNZOTIASXPCIQ-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.88
Rot. Bonds5

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

3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-2-pyridin-3-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 155941329) has the molecular formula C17H19FN4O3S and a molecular weight of 378.43 g/mol. Its IUPAC name is 3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-2-pyridin-3-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-2-pyridin-3-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID155941329
Molecular FormulaC17H19FN4O3S
Molecular Weight378.43 g/mol
Exact Mass378.12
IUPAC Name3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-2-pyridin-3-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESO=S(=O)(c1cccnc1)N1CC2CCCC2(COc2ncc(F)cn2)C1
InChIInChI=1S/C17H19FN4O3S/c18-14-7-20-16(21-8-14)25-12-17-5-1-3-13(17)10-22(11-17)26(23,24)15-4-2-6-19-9-15/h2,4,6-9,13H,1,3,5,10-12H2
InChIKeyLRNZOTIASXPCIQ-UHFFFAOYSA-N
XLogP1.88
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-fluoropyrimidin-4-yl)-3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 154853531
[3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1H-pyrazol-5-yl)methanone
CID 155941276
3a-[(4-methylpyrimidin-2-yl)oxymethyl]-2-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 155981715
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
(3aR,6aR)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 124782656
(3aR,6aR)-3a-(morpholin-4-ylmethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97420503
[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
1-pyridin-3-ylsulfonylazetidin-3-ol
CID 63105318
2,2,6-trimethyl-4-pyridin-3-ylsulfonylmorpholine
CID 47429920
2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane
CID 71871364
(4aR,8aR)-6-(5-fluoropyrimidin-2-yl)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97363954
1-(4-fluorophenyl)-2-(1-pyridin-3-ylsulfonylpyrrolidin-2-yl)ethanone
CID 75517518

Frequently Asked Questions

What is the IUPAC name of 3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-2-pyridin-3-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of 3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-2-pyridin-3-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (CID 155941329) is 3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-2-pyridin-3-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for 3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-2-pyridin-3-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for 3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-2-pyridin-3-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is O=S(=O)(c1cccnc1)N1CC2CCCC2(COc2ncc(F)cn2)C1.
What is the InChIKey of 3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-2-pyridin-3-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is LRNZOTIASXPCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3S/c18-14-7-20-16(21-8-14)25-12-17-5-1-3-13(17)10-22(11-17)26(23,24)15-4-2-6-19-9-15/h2,4,6-9,13H,1,3,5,10-12H2.
What are the key properties of 3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-2-pyridin-3-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-2-pyridin-3-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 378.43 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-2-pyridin-3-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 155941329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).