(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoic acid

C21H14ClFN6O2 — CID 59353167

IUPAC(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccnn2)c1
InChIInChI=1S/C21H14ClFN6O2/c22-17-11-15(5-6-18(17)23)26-21-24-12-16(20(27-21)29-9-8-25-28-29)14-3-1-2-13(10-14)4-7-19(30)31/h1-12H,(H,30,31)(H,24,26,27)/b7-4+
InChIKeyFFLCTWVPVWKGOI-QPJJXVBHSA-N
MW436.83 g/mol
LogP4.36
Rot. Bonds6

About (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 59353167) has the molecular formula C21H14ClFN6O2 and a molecular weight of 436.83 g/mol. Its IUPAC name is (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoic acid
PubChem CID59353167
Molecular FormulaC21H14ClFN6O2
Molecular Weight436.83 g/mol
Exact Mass436.09
IUPAC Name(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccnn2)c1
InChIInChI=1S/C21H14ClFN6O2/c22-17-11-15(5-6-18(17)23)26-21-24-12-16(20(27-21)29-9-8-25-28-29)14-3-1-2-13(10-14)4-7-19(30)31/h1-12H,(H,30,31)(H,24,26,27)/b7-4+
InChIKeyFFLCTWVPVWKGOI-QPJJXVBHSA-N
XLogP4.36
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.83
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-1-yl)pyrimidin-5-yl]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-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 59353167) is (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccnn2)c1.
What is the InChIKey of (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The InChIKey is FFLCTWVPVWKGOI-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H14ClFN6O2/c22-17-11-15(5-6-18(17)23)26-21-24-12-16(20(27-21)29-9-8-25-28-29)14-3-1-2-13(10-14)4-7-19(30)31/h1-12H,(H,30,31)(H,24,26,27)/b7-4+.
What are the key properties of (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 436.83 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-(triazol-1-yl)pyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 59353167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).