(2S)-2-(3-ethoxy-5-fluorophenyl)-2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]acetic acid

C20H24FN3O3 — CID 97286592

IUPAC(2S)-2-(3-ethoxy-5-fluorophenyl)-2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]acetic acid
SMILESCCOc1cc(F)cc([C@@H](C(=O)O)N2CCN(c3ncccc3C)CC2)c1
InChIInChI=1S/C20H24FN3O3/c1-3-27-17-12-15(11-16(21)13-17)18(20(25)26)23-7-9-24(10-8-23)19-14(2)5-4-6-22-19/h4-6,11-13,18H,3,7-10H2,1-2H3,(H,25,26)/t18-/m0/s1
InChIKeyMANPGWREHVFVKO-SFHVURJKSA-N
MW373.43 g/mol
LogP2.88
Rot. Bonds6

About (2S)-2-(3-ethoxy-5-fluorophenyl)-2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]acetic acid

(2S)-2-(3-ethoxy-5-fluorophenyl)-2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]acetic acid (PubChem CID 97286592) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is (2S)-2-(3-ethoxy-5-fluorophenyl)-2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(3-ethoxy-5-fluorophenyl)-2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]acetic acid
PubChem CID97286592
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Name(2S)-2-(3-ethoxy-5-fluorophenyl)-2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]acetic acid
SMILESCCOc1cc(F)cc([C@@H](C(=O)O)N2CCN(c3ncccc3C)CC2)c1
InChIInChI=1S/C20H24FN3O3/c1-3-27-17-12-15(11-16(21)13-17)18(20(25)26)23-7-9-24(10-8-23)19-14(2)5-4-6-22-19/h4-6,11-13,18H,3,7-10H2,1-2H3,(H,25,26)/t18-/m0/s1
InChIKeyMANPGWREHVFVKO-SFHVURJKSA-N
XLogP2.88
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-(2-(Phenyl-2-pyridinylamino)ethoxy)phenyl)butyric acid
CID 25098573
1-[4-[3-(4-Pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 155519671
1-[4-[4-(4-Pyridin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone
CID 155522957
3-[4-[2-[Butyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid
CID 25109387
3-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]propanoic acid
CID 25109582
3-[4-[2-[Ethyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid
CID 25109583
3-[4-[2-[Propyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid
CID 25109584
3-[4-[2-[Pentyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid
CID 25109585
3-[4-[2-[Hexyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid
CID 25109586
3-[4-[2-[Methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid
CID 44390014
US10059667, Example 21
CID 118301867
US10059667, Example 38
CID 118301924

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-ethoxy-5-fluorophenyl)-2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]acetic acid?
The IUPAC name of (2S)-2-(3-ethoxy-5-fluorophenyl)-2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]acetic acid (CID 97286592) is (2S)-2-(3-ethoxy-5-fluorophenyl)-2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-(3-ethoxy-5-fluorophenyl)-2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-(3-ethoxy-5-fluorophenyl)-2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]acetic acid is CCOc1cc(F)cc([C@@H](C(=O)O)N2CCN(c3ncccc3C)CC2)c1.
What is the InChIKey of (2S)-2-(3-ethoxy-5-fluorophenyl)-2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]acetic acid?
The InChIKey is MANPGWREHVFVKO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-3-27-17-12-15(11-16(21)13-17)18(20(25)26)23-7-9-24(10-8-23)19-14(2)5-4-6-22-19/h4-6,11-13,18H,3,7-10H2,1-2H3,(H,25,26)/t18-/m0/s1.
What are the key properties of (2S)-2-(3-ethoxy-5-fluorophenyl)-2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]acetic acid?
(2S)-2-(3-ethoxy-5-fluorophenyl)-2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]acetic acid has a molecular weight of 373.43 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-ethoxy-5-fluorophenyl)-2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 97286592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).