[5-[(3S)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-morpholin-4-ylmethanone

C22H25FN4O3 — CID 129324268

IUPAC[5-[(3S)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cn[nH]c1[C@H]1CCCN(Cc2cc3cc(F)ccc3o2)C1)N1CCOCC1
InChIInChI=1S/C22H25FN4O3/c23-17-3-4-20-16(10-17)11-18(30-20)14-26-5-1-2-15(13-26)21-19(12-24-25-21)22(28)27-6-8-29-9-7-27/h3-4,10-12,15H,1-2,5-9,13-14H2,(H,24,25)/t15-/m0/s1
InChIKeyKXAPFIVTIZFQCJ-HNNXBMFYSA-N
MW412.47 g/mol
LogP3.15
Rot. Bonds4

About [5-[(3S)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-morpholin-4-ylmethanone

[5-[(3S)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-morpholin-4-ylmethanone (PubChem CID 129324268) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is [5-[(3S)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-[(3S)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-morpholin-4-ylmethanone
PubChem CID129324268
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name[5-[(3S)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cn[nH]c1[C@H]1CCCN(Cc2cc3cc(F)ccc3o2)C1)N1CCOCC1
InChIInChI=1S/C22H25FN4O3/c23-17-3-4-20-16(10-17)11-18(30-20)14-26-5-1-2-15(13-26)21-19(12-24-25-21)22(28)27-6-8-29-9-7-27/h3-4,10-12,15H,1-2,5-9,13-14H2,(H,24,25)/t15-/m0/s1
InChIKeyKXAPFIVTIZFQCJ-HNNXBMFYSA-N
XLogP3.15
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[(3S)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5-[(3S)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-morpholin-4-ylmethanone (CID 129324268) is [5-[(3S)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-[(3S)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-[(3S)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-morpholin-4-ylmethanone is O=C(c1cn[nH]c1[C@H]1CCCN(Cc2cc3cc(F)ccc3o2)C1)N1CCOCC1.
What is the InChIKey of [5-[(3S)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-morpholin-4-ylmethanone?
The InChIKey is KXAPFIVTIZFQCJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c23-17-3-4-20-16(10-17)11-18(30-20)14-26-5-1-2-15(13-26)21-19(12-24-25-21)22(28)27-6-8-29-9-7-27/h3-4,10-12,15H,1-2,5-9,13-14H2,(H,24,25)/t15-/m0/s1.
What are the key properties of [5-[(3S)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-morpholin-4-ylmethanone?
[5-[(3S)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-morpholin-4-ylmethanone has a molecular weight of 412.47 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3S)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 129324268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).