(E)-3-[4-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]prop-2-enoic acid

C23H21N5O2 — CID 24958988

IUPAC(E)-3-[4-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]prop-2-enoic acid
SMILESN#Cc1cc(-c2ccnc(-c3ccc(/C=C/C(=O)O)cc3)c2)[nH]c1N1CCNCC1
InChIInChI=1S/C23H21N5O2/c24-15-19-14-21(27-23(19)28-11-9-25-10-12-28)18-7-8-26-20(13-18)17-4-1-16(2-5-17)3-6-22(29)30/h1-8,13-14,25,27H,9-12H2,(H,29,30)/b6-3+
InChIKeyXPJGCGJQTXWGEW-ZZXKWVIFSA-N
MW399.45 g/mol
LogP3.12
Rot. Bonds5

About (E)-3-[4-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]prop-2-enoic acid

(E)-3-[4-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]prop-2-enoic acid (PubChem CID 24958988) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is (E)-3-[4-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]prop-2-enoic acid
PubChem CID24958988
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name(E)-3-[4-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]prop-2-enoic acid
SMILESN#Cc1cc(-c2ccnc(-c3ccc(/C=C/C(=O)O)cc3)c2)[nH]c1N1CCNCC1
InChIInChI=1S/C23H21N5O2/c24-15-19-14-21(27-23(19)28-11-9-25-10-12-28)18-7-8-26-20(13-18)17-4-1-16(2-5-17)3-6-22(29)30/h1-8,13-14,25,27H,9-12H2,(H,29,30)/b6-3+
InChIKeyXPJGCGJQTXWGEW-ZZXKWVIFSA-N
XLogP3.12
TPSA105.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]prop-2-enoic acid (CID 24958988) is (E)-3-[4-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]prop-2-enoic acid is N#Cc1cc(-c2ccnc(-c3ccc(/C=C/C(=O)O)cc3)c2)[nH]c1N1CCNCC1.
What is the InChIKey of (E)-3-[4-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]prop-2-enoic acid?
The InChIKey is XPJGCGJQTXWGEW-ZZXKWVIFSA-N. The full InChI is InChI=1S/C23H21N5O2/c24-15-19-14-21(27-23(19)28-11-9-25-10-12-28)18-7-8-26-20(13-18)17-4-1-16(2-5-17)3-6-22(29)30/h1-8,13-14,25,27H,9-12H2,(H,29,30)/b6-3+.
What are the key properties of (E)-3-[4-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]prop-2-enoic acid has a molecular weight of 399.45 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-(4-cyano-5-piperazin-1-yl-1H-pyrrol-2-yl)-2-pyridinyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 24958988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).