[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone

C17H18FN3O2 — CID 95775041

IUPAC[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESO=C([C@@H]1Cc2cc(F)ccc2O1)N1CCC[C@@H](c2ccn[nH]2)C1
InChIInChI=1S/C17H18FN3O2/c18-13-3-4-15-12(8-13)9-16(23-15)17(22)21-7-1-2-11(10-21)14-5-6-19-20-14/h3-6,8,11,16H,1-2,7,9-10H2,(H,19,20)/t11-,16+/m1/s1
InChIKeyVFPKOZHISCSYKS-BZNIZROVSA-N
MW315.35 g/mol
LogP2.26
Rot. Bonds2

About [(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone

[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone (PubChem CID 95775041) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is [(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
PubChem CID95775041
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESO=C([C@@H]1Cc2cc(F)ccc2O1)N1CCC[C@@H](c2ccn[nH]2)C1
InChIInChI=1S/C17H18FN3O2/c18-13-3-4-15-12(8-13)9-16(23-15)17(22)21-7-1-2-11(10-21)14-5-6-19-20-14/h3-6,8,11,16H,1-2,7,9-10H2,(H,19,20)/t11-,16+/m1/s1
InChIKeyVFPKOZHISCSYKS-BZNIZROVSA-N
XLogP2.26
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95774511
cyclopropyl-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 62866717
[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95768616
[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95768401
(4-fluoro-2-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 115745859
[(2R)-1,4-dioxan-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95768695
2,2-difluoro-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 103514888
(2-chloro-5-fluoro-3-pyridinyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 103892263
[(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 97249412
cyclopent-3-en-1-yl-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95775037
(4,4-difluorocyclohexyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 110271226
1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 62867071

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of [(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone (CID 95775041) is [(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone is O=C([C@@H]1Cc2cc(F)ccc2O1)N1CCC[C@@H](c2ccn[nH]2)C1.
What is the InChIKey of [(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is VFPKOZHISCSYKS-BZNIZROVSA-N. The full InChI is InChI=1S/C17H18FN3O2/c18-13-3-4-15-12(8-13)9-16(23-15)17(22)21-7-1-2-11(10-21)14-5-6-19-20-14/h3-6,8,11,16H,1-2,7,9-10H2,(H,19,20)/t11-,16+/m1/s1.
What are the key properties of [(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 315.35 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 95775041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).