(2S,5S)-2-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-5-(2-phenylethyl)morpholine

C25H24FN5O — CID 54670627

IUPAC(2S,5S)-2-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-5-(2-phenylethyl)morpholine
SMILESFc1ccc(-c2cc([C@@H]3CN[C@@H](CCc4ccccc4)CO3)n(-c3ncccn3)n2)cc1
InChIInChI=1S/C25H24FN5O/c26-20-10-8-19(9-11-20)22-15-23(31(30-22)25-27-13-4-14-28-25)24-16-29-21(17-32-24)12-7-18-5-2-1-3-6-18/h1-6,8-11,13-15,21,24,29H,7,12,16-17H2/t21-,24-/m0/s1
InChIKeyCLJNJTQVROTSPR-URXFXBBRSA-N
MW429.50 g/mol
LogP4.13
Rot. Bonds6

About (2S,5S)-2-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-5-(2-phenylethyl)morpholine

(2S,5S)-2-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-5-(2-phenylethyl)morpholine (PubChem CID 54670627) has the molecular formula C25H24FN5O and a molecular weight of 429.50 g/mol. Its IUPAC name is (2S,5S)-2-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-5-(2-phenylethyl)morpholine.

Molecular Properties

Compound Name(2S,5S)-2-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-5-(2-phenylethyl)morpholine
PubChem CID54670627
Molecular FormulaC25H24FN5O
Molecular Weight429.50 g/mol
Exact Mass429.20
IUPAC Name(2S,5S)-2-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-5-(2-phenylethyl)morpholine
SMILESFc1ccc(-c2cc([C@@H]3CN[C@@H](CCc4ccccc4)CO3)n(-c3ncccn3)n2)cc1
InChIInChI=1S/C25H24FN5O/c26-20-10-8-19(9-11-20)22-15-23(31(30-22)25-27-13-4-14-28-25)24-16-29-21(17-32-24)12-7-18-5-2-1-3-6-18/h1-6,8-11,13-15,21,24,29H,7,12,16-17H2/t21-,24-/m0/s1
InChIKeyCLJNJTQVROTSPR-URXFXBBRSA-N
XLogP4.13
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-5-(2-phenylethyl)morpholine?
The IUPAC name of (2S,5S)-2-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-5-(2-phenylethyl)morpholine (CID 54670627) is (2S,5S)-2-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-5-(2-phenylethyl)morpholine.
What is the SMILES notation for (2S,5S)-2-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-5-(2-phenylethyl)morpholine?
The canonical SMILES for (2S,5S)-2-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-5-(2-phenylethyl)morpholine is Fc1ccc(-c2cc([C@@H]3CN[C@@H](CCc4ccccc4)CO3)n(-c3ncccn3)n2)cc1.
What is the InChIKey of (2S,5S)-2-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-5-(2-phenylethyl)morpholine?
The InChIKey is CLJNJTQVROTSPR-URXFXBBRSA-N. The full InChI is InChI=1S/C25H24FN5O/c26-20-10-8-19(9-11-20)22-15-23(31(30-22)25-27-13-4-14-28-25)24-16-29-21(17-32-24)12-7-18-5-2-1-3-6-18/h1-6,8-11,13-15,21,24,29H,7,12,16-17H2/t21-,24-/m0/s1.
What are the key properties of (2S,5S)-2-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-5-(2-phenylethyl)morpholine?
(2S,5S)-2-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-5-(2-phenylethyl)morpholine has a molecular weight of 429.50 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]-5-(2-phenylethyl)morpholine is sourced from PubChem (CID 54670627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).