3-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid

C27H26FN5O2 — CID 54597250

IUPAC3-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid
SMILESO=C(O)C(CN1CCC(c2cc(-c3ccc(F)cc3)nn2-c2ncccn2)CC1)c1ccccc1
InChIInChI=1S/C27H26FN5O2/c28-22-9-7-20(8-10-22)24-17-25(33(31-24)27-29-13-4-14-30-27)21-11-15-32(16-12-21)18-23(26(34)35)19-5-2-1-3-6-19/h1-10,13-14,17,21,23H,11-12,15-16,18H2,(H,34,35)
InChIKeyASWVEQWRTMUNCF-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.52
Rot. Bonds7

About 3-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid

3-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid (PubChem CID 54597250) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is 3-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid
PubChem CID54597250
Molecular FormulaC27H26FN5O2
Molecular Weight471.54 g/mol
Exact Mass471.21
IUPAC Name3-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid
SMILESO=C(O)C(CN1CCC(c2cc(-c3ccc(F)cc3)nn2-c2ncccn2)CC1)c1ccccc1
InChIInChI=1S/C27H26FN5O2/c28-22-9-7-20(8-10-22)24-17-25(33(31-24)27-29-13-4-14-30-27)21-11-15-32(16-12-21)18-23(26(34)35)19-5-2-1-3-6-19/h1-10,13-14,17,21,23H,11-12,15-16,18H2,(H,34,35)
InChIKeyASWVEQWRTMUNCF-UHFFFAOYSA-N
XLogP4.52
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid?
The IUPAC name of 3-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid (CID 54597250) is 3-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid?
The canonical SMILES for 3-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid is O=C(O)C(CN1CCC(c2cc(-c3ccc(F)cc3)nn2-c2ncccn2)CC1)c1ccccc1.
What is the InChIKey of 3-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid?
The InChIKey is ASWVEQWRTMUNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O2/c28-22-9-7-20(8-10-22)24-17-25(33(31-24)27-29-13-4-14-30-27)21-11-15-32(16-12-21)18-23(26(34)35)19-5-2-1-3-6-19/h1-10,13-14,17,21,23H,11-12,15-16,18H2,(H,34,35).
What are the key properties of 3-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid?
3-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid has a molecular weight of 471.54 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid is sourced from PubChem (CID 54597250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).