3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-pyrimidin-2-ylbenzoic acid

C24H23FN4O4 — CID 25123839

IUPAC3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-pyrimidin-2-ylbenzoic acid
SMILESC[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C(=O)O)ccc1-c1ncccn1
InChIInChI=1S/C24H23FN4O4/c1-15-3-4-16(14-33-21-8-6-18(25)12-28-21)13-29(15)23(30)20-11-17(24(31)32)5-7-19(20)22-26-9-2-10-27-22/h2,5-12,15-16H,3-4,13-14H2,1H3,(H,31,32)/t15-,16-/m1/s1
InChIKeyNAEPLEBEZUHESC-HZPDHXFCSA-N
MW450.47 g/mol
LogP3.70
Rot. Bonds6

About 3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-pyrimidin-2-ylbenzoic acid

3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-pyrimidin-2-ylbenzoic acid (PubChem CID 25123839) has the molecular formula C24H23FN4O4 and a molecular weight of 450.47 g/mol. Its IUPAC name is 3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-pyrimidin-2-ylbenzoic acid.

Molecular Properties

Compound Name3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-pyrimidin-2-ylbenzoic acid
PubChem CID25123839
Molecular FormulaC24H23FN4O4
Molecular Weight450.47 g/mol
Exact Mass450.17
IUPAC Name3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-pyrimidin-2-ylbenzoic acid
SMILESC[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C(=O)O)ccc1-c1ncccn1
InChIInChI=1S/C24H23FN4O4/c1-15-3-4-16(14-33-21-8-6-18(25)12-28-21)13-29(15)23(30)20-11-17(24(31)32)5-7-19(20)22-26-9-2-10-27-22/h2,5-12,15-16H,3-4,13-14H2,1H3,(H,31,32)/t15-,16-/m1/s1
InChIKeyNAEPLEBEZUHESC-HZPDHXFCSA-N
XLogP3.70
TPSA105.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-pyrimidin-2-ylbenzoic acid?
The IUPAC name of 3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-pyrimidin-2-ylbenzoic acid (CID 25123839) is 3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-pyrimidin-2-ylbenzoic acid.
What is the SMILES notation for 3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-pyrimidin-2-ylbenzoic acid?
The canonical SMILES for 3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-pyrimidin-2-ylbenzoic acid is C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C(=O)O)ccc1-c1ncccn1.
What is the InChIKey of 3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-pyrimidin-2-ylbenzoic acid?
The InChIKey is NAEPLEBEZUHESC-HZPDHXFCSA-N. The full InChI is InChI=1S/C24H23FN4O4/c1-15-3-4-16(14-33-21-8-6-18(25)12-28-21)13-29(15)23(30)20-11-17(24(31)32)5-7-19(20)22-26-9-2-10-27-22/h2,5-12,15-16H,3-4,13-14H2,1H3,(H,31,32)/t15-,16-/m1/s1.
What are the key properties of 3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-pyrimidin-2-ylbenzoic acid?
3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-pyrimidin-2-ylbenzoic acid has a molecular weight of 450.47 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-pyrimidin-2-ylbenzoic acid is sourced from PubChem (CID 25123839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).