(2S)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid

C22H25N5O4 — CID 95390672

IUPAC(2S)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)C[C@@H](CN2CCN(c3ncccc3C#N)CC2)C(=O)O)cc1
InChIInChI=1S/C22H25N5O4/c1-31-19-6-4-18(5-7-19)25-20(28)13-17(22(29)30)15-26-9-11-27(12-10-26)21-16(14-23)3-2-8-24-21/h2-8,17H,9-13,15H2,1H3,(H,25,28)(H,29,30)/t17-/m0/s1
InChIKeyKBRVFLIAWFIZKS-KRWDZBQOSA-N
MW423.47 g/mol
LogP1.81
Rot. Bonds8

About (2S)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid

(2S)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid (PubChem CID 95390672) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is (2S)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid
PubChem CID95390672
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name(2S)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)C[C@@H](CN2CCN(c3ncccc3C#N)CC2)C(=O)O)cc1
InChIInChI=1S/C22H25N5O4/c1-31-19-6-4-18(5-7-19)25-20(28)13-17(22(29)30)15-26-9-11-27(12-10-26)21-16(14-23)3-2-8-24-21/h2-8,17H,9-13,15H2,1H3,(H,25,28)(H,29,30)/t17-/m0/s1
InChIKeyKBRVFLIAWFIZKS-KRWDZBQOSA-N
XLogP1.81
TPSA118.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid with MolForge

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Related Compounds

(2R)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 95389338
4-(4-methoxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 53369132
(2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
CID 95389057
2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 10337040
2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 10070201
(2R)-4-(4-methoxyanilino)-4-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]butanoic acid
CID 95858871
2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 68872500
4-(4-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 52996743
(2R)-4-(4-fluoroanilino)-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 52903066
(2S)-4-anilino-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]butanoic acid
CID 52900648
N-(4-methoxyphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 6465380
(2S)-4-(3-hydroxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 95389539

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid (CID 95390672) is (2S)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid is COc1ccc(NC(=O)C[C@@H](CN2CCN(c3ncccc3C#N)CC2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid?
The InChIKey is KBRVFLIAWFIZKS-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-31-19-6-4-18(5-7-19)25-20(28)13-17(22(29)30)15-26-9-11-27(12-10-26)21-16(14-23)3-2-8-24-21/h2-8,17H,9-13,15H2,1H3,(H,25,28)(H,29,30)/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid?
(2S)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid has a molecular weight of 423.47 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid is sourced from PubChem (CID 95390672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).