(2E,4Z)-2-ethenyl-N-[4-[5-(5-pyrimidin-5-ylfuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexa-2,4-dienamide

C26H20F3N5O2 — CID 89331063

IUPAC(2E,4Z)-2-ethenyl-N-[4-[5-(5-pyrimidin-5-ylfuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexa-2,4-dienamide
SMILESC=C/C(=C\C=C/C)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cncnc3)o2)cc1
InChIInChI=1S/C26H20F3N5O2/c1-3-5-6-17(4-2)25(35)32-19-7-9-20(10-8-19)34-21(13-24(33-34)26(27,28)29)23-12-11-22(36-23)18-14-30-16-31-15-18/h3-16H,2H2,1H3,(H,32,35)/b5-3-,17-6+
InChIKeyGPGSLXHRLUYGGG-UCHPOWPESA-N
MW491.47 g/mol
LogP6.24
Rot. Bonds7

About (2E,4Z)-2-ethenyl-N-[4-[5-(5-pyrimidin-5-ylfuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexa-2,4-dienamide

(2E,4Z)-2-ethenyl-N-[4-[5-(5-pyrimidin-5-ylfuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexa-2,4-dienamide (PubChem CID 89331063) has the molecular formula C26H20F3N5O2 and a molecular weight of 491.47 g/mol. Its IUPAC name is (2E,4Z)-2-ethenyl-N-[4-[5-(5-pyrimidin-5-ylfuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4Z)-2-ethenyl-N-[4-[5-(5-pyrimidin-5-ylfuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexa-2,4-dienamide
PubChem CID89331063
Molecular FormulaC26H20F3N5O2
Molecular Weight491.47 g/mol
Exact Mass491.16
IUPAC Name(2E,4Z)-2-ethenyl-N-[4-[5-(5-pyrimidin-5-ylfuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexa-2,4-dienamide
SMILESC=C/C(=C\C=C/C)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cncnc3)o2)cc1
InChIInChI=1S/C26H20F3N5O2/c1-3-5-6-17(4-2)25(35)32-19-7-9-20(10-8-19)34-21(13-24(33-34)26(27,28)29)23-12-11-22(36-23)18-14-30-16-31-15-18/h3-16H,2H2,1H3,(H,32,35)/b5-3-,17-6+
InChIKeyGPGSLXHRLUYGGG-UCHPOWPESA-N
XLogP6.24
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.47
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-ethenyl-N-[4-[5-(5-pyrimidin-5-ylfuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexa-2,4-dienamide?
The IUPAC name of (2E,4Z)-2-ethenyl-N-[4-[5-(5-pyrimidin-5-ylfuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexa-2,4-dienamide (CID 89331063) is (2E,4Z)-2-ethenyl-N-[4-[5-(5-pyrimidin-5-ylfuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexa-2,4-dienamide.
What is the SMILES notation for (2E,4Z)-2-ethenyl-N-[4-[5-(5-pyrimidin-5-ylfuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexa-2,4-dienamide?
The canonical SMILES for (2E,4Z)-2-ethenyl-N-[4-[5-(5-pyrimidin-5-ylfuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexa-2,4-dienamide is C=C/C(=C\C=C/C)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cncnc3)o2)cc1.
What is the InChIKey of (2E,4Z)-2-ethenyl-N-[4-[5-(5-pyrimidin-5-ylfuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexa-2,4-dienamide?
The InChIKey is GPGSLXHRLUYGGG-UCHPOWPESA-N. The full InChI is InChI=1S/C26H20F3N5O2/c1-3-5-6-17(4-2)25(35)32-19-7-9-20(10-8-19)34-21(13-24(33-34)26(27,28)29)23-12-11-22(36-23)18-14-30-16-31-15-18/h3-16H,2H2,1H3,(H,32,35)/b5-3-,17-6+.
What are the key properties of (2E,4Z)-2-ethenyl-N-[4-[5-(5-pyrimidin-5-ylfuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexa-2,4-dienamide?
(2E,4Z)-2-ethenyl-N-[4-[5-(5-pyrimidin-5-ylfuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexa-2,4-dienamide has a molecular weight of 491.47 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-ethenyl-N-[4-[5-(5-pyrimidin-5-ylfuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]hexa-2,4-dienamide is sourced from PubChem (CID 89331063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).