(2R)-4-(2-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid

C20H23FN4O3 — CID 95390459

IUPAC(2R)-4-(2-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
SMILESO=C(C[C@H](CN1CCN(c2ccccn2)CC1)C(=O)O)Nc1ccccc1F
InChIInChI=1S/C20H23FN4O3/c21-16-5-1-2-6-17(16)23-19(26)13-15(20(27)28)14-24-9-11-25(12-10-24)18-7-3-4-8-22-18/h1-8,15H,9-14H2,(H,23,26)(H,27,28)/t15-/m1/s1
InChIKeyHSSYDGYFRBCVAT-OAHLLOKOSA-N
MW386.43 g/mol
LogP2.07
Rot. Bonds7

About (2R)-4-(2-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid

(2R)-4-(2-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid (PubChem CID 95390459) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is (2R)-4-(2-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(2-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
PubChem CID95390459
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Name(2R)-4-(2-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
SMILESO=C(C[C@H](CN1CCN(c2ccccn2)CC1)C(=O)O)Nc1ccccc1F
InChIInChI=1S/C20H23FN4O3/c21-16-5-1-2-6-17(16)23-19(26)13-15(20(27)28)14-24-9-11-25(12-10-24)18-7-3-4-8-22-18/h1-8,15H,9-14H2,(H,23,26)(H,27,28)/t15-/m1/s1
InChIKeyHSSYDGYFRBCVAT-OAHLLOKOSA-N
XLogP2.07
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-4-(2-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid with MolForge

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Related Compounds

4-(4-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 52996743
4-(2-fluoroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid
CID 53368115
4-(4-chloroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 53370115
(2R)-4-(benzylamino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 52901755
(2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
CID 52900648
N-(2-fluorophenyl)-3-(4-pyrazin-2-ylpiperazin-1-yl)propanamide
CID 33413945
4-(4-chloroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid
CID 53369388
2-(2-fluorophenyl)-N-[5-(4-pyridin-2-ylpiperazin-1-yl)-2-pyridinyl]acetamide
CID 113029590
3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 37408899
N-(2-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 109004729
N-[2-(cyanomethylsulfanyl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 8546249
2-acetamido-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 71157049

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid?
The IUPAC name of (2R)-4-(2-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid (CID 95390459) is (2R)-4-(2-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid.
What is the SMILES notation for (2R)-4-(2-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid?
The canonical SMILES for (2R)-4-(2-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid is O=C(C[C@H](CN1CCN(c2ccccn2)CC1)C(=O)O)Nc1ccccc1F.
What is the InChIKey of (2R)-4-(2-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid?
The InChIKey is HSSYDGYFRBCVAT-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23FN4O3/c21-16-5-1-2-6-17(16)23-19(26)13-15(20(27)28)14-24-9-11-25(12-10-24)18-7-3-4-8-22-18/h1-8,15H,9-14H2,(H,23,26)(H,27,28)/t15-/m1/s1.
What are the key properties of (2R)-4-(2-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid?
(2R)-4-(2-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid has a molecular weight of 386.43 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid is sourced from PubChem (CID 95390459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).