[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone

C23H25FN4O2 — CID 25124833

IUPAC[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone
SMILESC[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1nn(C)cc1-c1ccccc1
InChIInChI=1S/C23H25FN4O2/c1-16-8-9-17(15-30-21-11-10-19(24)12-25-21)13-28(16)23(29)22-20(14-27(2)26-22)18-6-4-3-5-7-18/h3-7,10-12,14,16-17H,8-9,13,15H2,1-2H3/t16-,17-/m1/s1
InChIKeyMFIMQRPVKNJNCZ-IAGOWNOFSA-N
MW408.48 g/mol
LogP3.94
Rot. Bonds5

About [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone

[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone (PubChem CID 25124833) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone
PubChem CID25124833
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone
SMILESC[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1nn(C)cc1-c1ccccc1
InChIInChI=1S/C23H25FN4O2/c1-16-8-9-17(15-30-21-11-10-19(24)12-25-21)13-28(16)23(29)22-20(14-27(2)26-22)18-6-4-3-5-7-18/h3-7,10-12,14,16-17H,8-9,13,15H2,1-2H3/t16-,17-/m1/s1
InChIKeyMFIMQRPVKNJNCZ-IAGOWNOFSA-N
XLogP3.94
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone?
The IUPAC name of [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone (CID 25124833) is [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone.
What is the SMILES notation for [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone?
The canonical SMILES for [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone is C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1nn(C)cc1-c1ccccc1.
What is the InChIKey of [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone?
The InChIKey is MFIMQRPVKNJNCZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-16-8-9-17(15-30-21-11-10-19(24)12-25-21)13-28(16)23(29)22-20(14-27(2)26-22)18-6-4-3-5-7-18/h3-7,10-12,14,16-17H,8-9,13,15H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone?
[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone has a molecular weight of 408.48 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone is sourced from PubChem (CID 25124833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).