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

C22H25N5O4 — CID 95389338

IUPAC(2R)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1cccc(NC(=O)C[C@H](CN2CCN(c3ncccc3C#N)CC2)C(=O)O)c1
InChIInChI=1S/C22H25N5O4/c1-31-19-6-2-5-18(13-19)25-20(28)12-17(22(29)30)15-26-8-10-27(11-9-26)21-16(14-23)4-3-7-24-21/h2-7,13,17H,8-12,15H2,1H3,(H,25,28)(H,29,30)/t17-/m1/s1
InChIKeyNIAFKXUQNCNCDV-QGZVFWFLSA-N
MW423.47 g/mol
LogP1.81
Rot. Bonds8

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

(2R)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid (PubChem CID 95389338) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is (2R)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
PubChem CID95389338
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name(2R)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1cccc(NC(=O)C[C@H](CN2CCN(c3ncccc3C#N)CC2)C(=O)O)c1
InChIInChI=1S/C22H25N5O4/c1-31-19-6-2-5-18(13-19)25-20(28)12-17(22(29)30)15-26-8-10-27(11-9-26)21-16(14-23)4-3-7-24-21/h2-7,13,17H,8-12,15H2,1H3,(H,25,28)(H,29,30)/t17-/m1/s1
InChIKeyNIAFKXUQNCNCDV-QGZVFWFLSA-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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid (CID 95389338) is (2R)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid is COc1cccc(NC(=O)C[C@H](CN2CCN(c3ncccc3C#N)CC2)C(=O)O)c1.
What is the InChIKey of (2R)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid?
The InChIKey is NIAFKXUQNCNCDV-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-31-19-6-2-5-18(13-19)25-20(28)12-17(22(29)30)15-26-8-10-27(11-9-26)21-16(14-23)4-3-7-24-21/h2-7,13,17H,8-12,15H2,1H3,(H,25,28)(H,29,30)/t17-/m1/s1.
What are the key properties of (2R)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid?
(2R)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-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 (2R)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyanilino)-4-oxobutanoic acid is sourced from PubChem (CID 95389338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).