(2S)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

C22H26N4O2 — CID 97206132

IUPAC(2S)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
SMILESCC(C)(C#N)c1ccc([C@@H](C(=O)O)N2CCN(Cc3cccnc3)CC2)cc1
InChIInChI=1S/C22H26N4O2/c1-22(2,16-23)19-7-5-18(6-8-19)20(21(27)28)26-12-10-25(11-13-26)15-17-4-3-9-24-14-17/h3-9,14,20H,10-13,15H2,1-2H3,(H,27,28)/t20-/m0/s1
InChIKeyZFPSQZNTZZPBSL-FQEVSTJZSA-N
MW378.48 g/mol
LogP2.83
Rot. Bonds6

About (2S)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

(2S)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid (PubChem CID 97206132) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (2S)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
PubChem CID97206132
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name(2S)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
SMILESCC(C)(C#N)c1ccc([C@@H](C(=O)O)N2CCN(Cc3cccnc3)CC2)cc1
InChIInChI=1S/C22H26N4O2/c1-22(2,16-23)19-7-5-18(6-8-19)20(21(27)28)26-12-10-25(11-13-26)15-17-4-3-9-24-14-17/h3-9,14,20H,10-13,15H2,1-2H3,(H,27,28)/t20-/m0/s1
InChIKeyZFPSQZNTZZPBSL-FQEVSTJZSA-N
XLogP2.83
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid with MolForge

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Related Compounds

(2R)-2-[4-(hydroxymethyl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 97210143
(2S)-2-(3,4-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 97199080
oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine
CID 2879902
(2R)-2-(2-methylsulfanylphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 97193072
2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 114897633
3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 45495264
2-(2,3-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 72889179
3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51718775
(2R)-2-(5-chloro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 97207767
(2R)-2-(2-ethoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 97204701
2-methyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-ol
CID 63104400
(2S)-2-(5-chloro-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 29134812

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid?
The IUPAC name of (2S)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid (CID 97206132) is (2S)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid is CC(C)(C#N)c1ccc([C@@H](C(=O)O)N2CCN(Cc3cccnc3)CC2)cc1.
What is the InChIKey of (2S)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid?
The InChIKey is ZFPSQZNTZZPBSL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-22(2,16-23)19-7-5-18(6-8-19)20(21(27)28)26-12-10-25(11-13-26)15-17-4-3-9-24-14-17/h3-9,14,20H,10-13,15H2,1-2H3,(H,27,28)/t20-/m0/s1.
What are the key properties of (2S)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid?
(2S)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid has a molecular weight of 378.48 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 97206132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).