(2S)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-fluoro-2-pyrrol-1-ylpropanoic acid

C23H25FN2O3 — CID 10272074

IUPAC(2S)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-fluoro-2-pyrrol-1-ylpropanoic acid
SMILESCCc1ccc(CCOc2ccc(C[C@@](CF)(C(=O)O)n3cccc3)cc2)nc1
InChIInChI=1S/C23H25FN2O3/c1-2-18-5-8-20(25-16-18)11-14-29-21-9-6-19(7-10-21)15-23(17-24,22(27)28)26-12-3-4-13-26/h3-10,12-13,16H,2,11,14-15,17H2,1H3,(H,27,28)/t23-/m1/s1
InChIKeyWUTIPJUZRSMSAI-HSZRJFAPSA-N
MW396.46 g/mol
LogP4.06
Rot. Bonds10

About (2S)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-fluoro-2-pyrrol-1-ylpropanoic acid

(2S)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-fluoro-2-pyrrol-1-ylpropanoic acid (PubChem CID 10272074) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-fluoro-2-pyrrol-1-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-fluoro-2-pyrrol-1-ylpropanoic acid
PubChem CID10272074
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name(2S)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-fluoro-2-pyrrol-1-ylpropanoic acid
SMILESCCc1ccc(CCOc2ccc(C[C@@](CF)(C(=O)O)n3cccc3)cc2)nc1
InChIInChI=1S/C23H25FN2O3/c1-2-18-5-8-20(25-16-18)11-14-29-21-9-6-19(7-10-21)15-23(17-24,22(27)28)26-12-3-4-13-26/h3-10,12-13,16H,2,11,14-15,17H2,1H3,(H,27,28)/t23-/m1/s1
InChIKeyWUTIPJUZRSMSAI-HSZRJFAPSA-N
XLogP4.06
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-fluoro-2-pyrrol-1-ylpropanoic acid?
The IUPAC name of (2S)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-fluoro-2-pyrrol-1-ylpropanoic acid (CID 10272074) is (2S)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-fluoro-2-pyrrol-1-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-fluoro-2-pyrrol-1-ylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-fluoro-2-pyrrol-1-ylpropanoic acid is CCc1ccc(CCOc2ccc(C[C@@](CF)(C(=O)O)n3cccc3)cc2)nc1.
What is the InChIKey of (2S)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-fluoro-2-pyrrol-1-ylpropanoic acid?
The InChIKey is WUTIPJUZRSMSAI-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-2-18-5-8-20(25-16-18)11-14-29-21-9-6-19(7-10-21)15-23(17-24,22(27)28)26-12-3-4-13-26/h3-10,12-13,16H,2,11,14-15,17H2,1H3,(H,27,28)/t23-/m1/s1.
What are the key properties of (2S)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-fluoro-2-pyrrol-1-ylpropanoic acid?
(2S)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-fluoro-2-pyrrol-1-ylpropanoic acid has a molecular weight of 396.46 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-fluoro-2-pyrrol-1-ylpropanoic acid is sourced from PubChem (CID 10272074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).