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

C16H18FN5O2 — CID 155941276

IUPAC[3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CC2CCCC2(COc2ncc(F)cn2)C1
InChIInChI=1S/C16H18FN5O2/c17-12-6-18-15(19-7-12)24-10-16-4-1-2-11(16)8-22(9-16)14(23)13-3-5-20-21-13/h3,5-7,11H,1-2,4,8-10H2,(H,20,21)
InChIKeyITLIBHJDXPYRNC-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.66
Rot. Bonds4

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

[3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 155941276) has the molecular formula C16H18FN5O2 and a molecular weight of 331.35 g/mol. Its IUPAC name is [3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID155941276
Molecular FormulaC16H18FN5O2
Molecular Weight331.35 g/mol
Exact Mass331.14
IUPAC Name[3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CC2CCCC2(COc2ncc(F)cn2)C1
InChIInChI=1S/C16H18FN5O2/c17-12-6-18-15(19-7-12)24-10-16-4-1-2-11(16)8-22(9-16)14(23)13-3-5-20-21-13/h3,5-7,11H,1-2,4,8-10H2,(H,20,21)
InChIKeyITLIBHJDXPYRNC-UHFFFAOYSA-N
XLogP1.66
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1H-pyrazol-5-yl)methanone with MolForge

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Related Compounds

[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
[3a-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-fluoro-3-pyridinyl)methanone
CID 155798568
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]-2-pyridin-3-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 155941329
2-(5-fluoropyrimidin-4-yl)-3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 154853531
[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methylpyrazin-2-yl)methanone
CID 97421592
[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155835365
[(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
[(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
[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-3-pyridinyl)methanone
CID 97421596
2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 97421443
(3aR,6aR)-2-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 124782656

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]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1H-pyrazol-5-yl)methanone (CID 155941276) is [3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1H-pyrazol-5-yl)methanone is O=C(c1ccn[nH]1)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]-(1H-pyrazol-5-yl)methanone?
The InChIKey is ITLIBHJDXPYRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O2/c17-12-6-18-15(19-7-12)24-10-16-4-1-2-11(16)8-22(9-16)14(23)13-3-5-20-21-13/h3,5-7,11H,1-2,4,8-10H2,(H,20,21).
What are the key properties of [3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1H-pyrazol-5-yl)methanone?
[3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 331.35 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 155941276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).