[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone

C24H25FN4O3 — CID 25124165

IUPAC[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone
SMILESC[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(CO)ccc1-c1ncccn1
InChIInChI=1S/C24H25FN4O3/c1-16-3-4-18(15-32-22-8-6-19(25)12-28-22)13-29(16)24(31)21-11-17(14-30)5-7-20(21)23-26-9-2-10-27-23/h2,5-12,16,18,30H,3-4,13-15H2,1H3/t16-,18-/m1/s1
InChIKeyNSZSJQFDRRSYLH-SJLPKXTDSA-N
MW436.49 g/mol
LogP3.49
Rot. Bonds6

About [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone

[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone (PubChem CID 25124165) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone
PubChem CID25124165
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone
SMILESC[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(CO)ccc1-c1ncccn1
InChIInChI=1S/C24H25FN4O3/c1-16-3-4-18(15-32-22-8-6-19(25)12-28-22)13-29(16)24(31)21-11-17(14-30)5-7-20(21)23-26-9-2-10-27-23/h2,5-12,16,18,30H,3-4,13-15H2,1H3/t16-,18-/m1/s1
InChIKeyNSZSJQFDRRSYLH-SJLPKXTDSA-N
XLogP3.49
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone?
The IUPAC name of [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone (CID 25124165) is [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone.
What is the SMILES notation for [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone?
The canonical SMILES for [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone is C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(CO)ccc1-c1ncccn1.
What is the InChIKey of [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone?
The InChIKey is NSZSJQFDRRSYLH-SJLPKXTDSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-16-3-4-18(15-32-22-8-6-19(25)12-28-22)13-29(16)24(31)21-11-17(14-30)5-7-20(21)23-26-9-2-10-27-23/h2,5-12,16,18,30H,3-4,13-15H2,1H3/t16-,18-/m1/s1.
What are the key properties of [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone?
[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone has a molecular weight of 436.49 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-pyrimidin-2-ylphenyl]methanone is sourced from PubChem (CID 25124165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).