Tucidinostat

C22H19FN4O2 — CID 12136798

IUPACN-(2-amino-4-fluorophenyl)-4-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide
SMILESC1=CC(=CN=C1)/C=C/C(=O)NCC2=CC=C(C=C2)C(=O)NC3=C(C=C(C=C3)F)N
InChIInChI=1S/C22H19FN4O2/c23-18-8-9-20(19(24)12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)/b10-5+
InChIKeySZMJVTADHFNAIS-BJMVGYQFSA-N
MW390.40 g/mol
LogP2.30
Rot. Bonds6

About Tucidinostat

Tucidinostat (PubChem CID 12136798) has the molecular formula C22H19FN4O2 and a molecular weight of 390.40 g/mol. Its IUPAC name is N-(2-amino-4-fluorophenyl)-4-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameTucidinostat
PubChem CID12136798
Molecular FormulaC22H19FN4O2
Molecular Weight390.40 g/mol
Exact Mass390.15
IUPAC NameN-(2-amino-4-fluorophenyl)-4-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide
SMILESC1=CC(=CN=C1)/C=C/C(=O)NCC2=CC=C(C=C2)C(=O)NC3=C(C=C(C=C3)F)N
InChIInChI=1S/C22H19FN4O2/c23-18-8-9-20(19(24)12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)/b10-5+
InChIKeySZMJVTADHFNAIS-BJMVGYQFSA-N
XLogP2.30
TPSA97.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity577

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Entinostat
CID 4261
Daporinad
CID 6914657
Niaprazine
CID 71919
Lgh-447
CID 44814409
Srpin340
CID 2797577
N-(4-pyridyl)benzamide
CID 78893
N-(2-Amino-5-fluorophenyl)-4-[[[1-oxo-3-(3-pyridinyl)-2-propen-1-yl]amino]methyl]benzamide
CID 9800555
5-((2-Methyl-5-((3-(trifluoromethyl)phenyl)carbamoyl)phenyl)amino)pyridine-3-carboxamide
CID 24875320
4-butyl-N-(quinolin-3-yl)benzamide
CID 1860395
4-Methyl-N-4-pyridinylbenzamide
CID 84517
2-fluoro-N-[2-(pyridin-4-yl)ethyl]benzamide
CID 935612
4-Pentyl-N-pyridin-3-yl-benzamide
CID 2796370

Frequently Asked Questions

What is the IUPAC name of Tucidinostat?
The IUPAC name of Tucidinostat (CID 12136798) is N-(2-amino-4-fluorophenyl)-4-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide.
What is the SMILES notation for Tucidinostat?
The canonical SMILES for Tucidinostat is C1=CC(=CN=C1)/C=C/C(=O)NCC2=CC=C(C=C2)C(=O)NC3=C(C=C(C=C3)F)N.
What is the InChIKey of Tucidinostat?
The InChIKey is SZMJVTADHFNAIS-BJMVGYQFSA-N. The full InChI is InChI=1S/C22H19FN4O2/c23-18-8-9-20(19(24)12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)/b10-5+.
What are the key properties of Tucidinostat?
Tucidinostat has a molecular weight of 390.40 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Tucidinostat is sourced from PubChem (CID 12136798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).