(2R)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid

C21H24N4O2 — CID 97186949

IUPAC(2R)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
SMILESCC(C)(C#N)c1ccc([C@H](C(=O)O)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C21H24N4O2/c1-21(2,15-22)17-8-6-16(7-9-17)19(20(26)27)25-13-11-24(12-14-25)18-5-3-4-10-23-18/h3-10,19H,11-14H2,1-2H3,(H,26,27)/t19-/m1/s1
InChIKeyZXCAKONSZDDHSL-LJQANCHMSA-N
MW364.45 g/mol
LogP2.83
Rot. Bonds5

About (2R)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid

(2R)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid (PubChem CID 97186949) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is (2R)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
PubChem CID97186949
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name(2R)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
SMILESCC(C)(C#N)c1ccc([C@H](C(=O)O)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C21H24N4O2/c1-21(2,15-22)17-8-6-16(7-9-17)19(20(26)27)25-13-11-24(12-14-25)18-5-3-4-10-23-18/h3-10,19H,11-14H2,1-2H3,(H,26,27)/t19-/m1/s1
InChIKeyZXCAKONSZDDHSL-LJQANCHMSA-N
XLogP2.83
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid with MolForge

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Related Compounds

2-phenyl-1-piperidin-1-yl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 78738418
2-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 72853099
2-(4-methylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetonitrile
CID 84756581
3-methoxy-2-(4-pyridin-2-ylpiperazin-1-yl)propanoic acid
CID 103224487
(2S)-2-amino-3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 61148077
5-[1-(4-pyridin-2-ylpiperazin-1-yl)ethyl]furan-2-carboxylic acid
CID 22683858
2-(4-methoxy-2-methylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 72887088
(2R)-2-(4-methoxy-2-methylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 97198091
2-chloro-2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 3509836
N-(3-methoxyphenyl)-2-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 4880356
N-(1-phenylethyl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108988786
3-(4-pyridin-2-ylpiperazin-1-yl)butan-2-ol
CID 78976730

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid?
The IUPAC name of (2R)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid (CID 97186949) is (2R)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid.
What is the SMILES notation for (2R)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid?
The canonical SMILES for (2R)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid is CC(C)(C#N)c1ccc([C@H](C(=O)O)N2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of (2R)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid?
The InChIKey is ZXCAKONSZDDHSL-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-21(2,15-22)17-8-6-16(7-9-17)19(20(26)27)25-13-11-24(12-14-25)18-5-3-4-10-23-18/h3-10,19H,11-14H2,1-2H3,(H,26,27)/t19-/m1/s1.
What are the key properties of (2R)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid?
(2R)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid has a molecular weight of 364.45 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 97186949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).