3-fluoro-2-(1-fluoroethenyl)-N-[5-[5-methyl-2-(2-pyridin-3-ylethyl)-1,3-thiazol-4-yl]-2-pyridinyl]penta-2,4-dienamide

C23H20F2N4OS — CID 91584686

IUPAC3-fluoro-2-(1-fluoroethenyl)-N-[5-[5-methyl-2-(2-pyridin-3-ylethyl)-1,3-thiazol-4-yl]-2-pyridinyl]penta-2,4-dienamide
SMILESC=CC(F)=C(C(=C)F)C(=O)Nc1ccc(-c2nc(CCc3cccnc3)sc2C)cn1
InChIInChI=1S/C23H20F2N4OS/c1-4-18(25)21(14(2)24)23(30)28-19-9-8-17(13-27-19)22-15(3)31-20(29-22)10-7-16-6-5-11-26-12-16/h4-6,8-9,11-13H,1-2,7,10H2,3H3,(H,27,28,30)
InChIKeyFOBZEIGBRJVWIG-UHFFFAOYSA-N
MW438.50 g/mol
LogP5.53
Rot. Bonds8

About 3-fluoro-2-(1-fluoroethenyl)-N-[5-[5-methyl-2-(2-pyridin-3-ylethyl)-1,3-thiazol-4-yl]-2-pyridinyl]penta-2,4-dienamide

3-fluoro-2-(1-fluoroethenyl)-N-[5-[5-methyl-2-(2-pyridin-3-ylethyl)-1,3-thiazol-4-yl]-2-pyridinyl]penta-2,4-dienamide (PubChem CID 91584686) has the molecular formula C23H20F2N4OS and a molecular weight of 438.50 g/mol. Its IUPAC name is 3-fluoro-2-(1-fluoroethenyl)-N-[5-[5-methyl-2-(2-pyridin-3-ylethyl)-1,3-thiazol-4-yl]-2-pyridinyl]penta-2,4-dienamide.

Molecular Properties

Compound Name3-fluoro-2-(1-fluoroethenyl)-N-[5-[5-methyl-2-(2-pyridin-3-ylethyl)-1,3-thiazol-4-yl]-2-pyridinyl]penta-2,4-dienamide
PubChem CID91584686
Molecular FormulaC23H20F2N4OS
Molecular Weight438.50 g/mol
Exact Mass438.13
IUPAC Name3-fluoro-2-(1-fluoroethenyl)-N-[5-[5-methyl-2-(2-pyridin-3-ylethyl)-1,3-thiazol-4-yl]-2-pyridinyl]penta-2,4-dienamide
SMILESC=CC(F)=C(C(=C)F)C(=O)Nc1ccc(-c2nc(CCc3cccnc3)sc2C)cn1
InChIInChI=1S/C23H20F2N4OS/c1-4-18(25)21(14(2)24)23(30)28-19-9-8-17(13-27-19)22-15(3)31-20(29-22)10-7-16-6-5-11-26-12-16/h4-6,8-9,11-13H,1-2,7,10H2,3H3,(H,27,28,30)
InChIKeyFOBZEIGBRJVWIG-UHFFFAOYSA-N
XLogP5.53
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.50
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-fluoro-2-(1-fluoroethenyl)-N-[5-[5-methyl-2-(2-pyridin-3-ylethyl)-1,3-thiazol-4-yl]-2-pyridinyl]penta-2,4-dienamide?
The IUPAC name of 3-fluoro-2-(1-fluoroethenyl)-N-[5-[5-methyl-2-(2-pyridin-3-ylethyl)-1,3-thiazol-4-yl]-2-pyridinyl]penta-2,4-dienamide (CID 91584686) is 3-fluoro-2-(1-fluoroethenyl)-N-[5-[5-methyl-2-(2-pyridin-3-ylethyl)-1,3-thiazol-4-yl]-2-pyridinyl]penta-2,4-dienamide.
What is the SMILES notation for 3-fluoro-2-(1-fluoroethenyl)-N-[5-[5-methyl-2-(2-pyridin-3-ylethyl)-1,3-thiazol-4-yl]-2-pyridinyl]penta-2,4-dienamide?
The canonical SMILES for 3-fluoro-2-(1-fluoroethenyl)-N-[5-[5-methyl-2-(2-pyridin-3-ylethyl)-1,3-thiazol-4-yl]-2-pyridinyl]penta-2,4-dienamide is C=CC(F)=C(C(=C)F)C(=O)Nc1ccc(-c2nc(CCc3cccnc3)sc2C)cn1.
What is the InChIKey of 3-fluoro-2-(1-fluoroethenyl)-N-[5-[5-methyl-2-(2-pyridin-3-ylethyl)-1,3-thiazol-4-yl]-2-pyridinyl]penta-2,4-dienamide?
The InChIKey is FOBZEIGBRJVWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4OS/c1-4-18(25)21(14(2)24)23(30)28-19-9-8-17(13-27-19)22-15(3)31-20(29-22)10-7-16-6-5-11-26-12-16/h4-6,8-9,11-13H,1-2,7,10H2,3H3,(H,27,28,30).
What are the key properties of 3-fluoro-2-(1-fluoroethenyl)-N-[5-[5-methyl-2-(2-pyridin-3-ylethyl)-1,3-thiazol-4-yl]-2-pyridinyl]penta-2,4-dienamide?
3-fluoro-2-(1-fluoroethenyl)-N-[5-[5-methyl-2-(2-pyridin-3-ylethyl)-1,3-thiazol-4-yl]-2-pyridinyl]penta-2,4-dienamide has a molecular weight of 438.50 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(1-fluoroethenyl)-N-[5-[5-methyl-2-(2-pyridin-3-ylethyl)-1,3-thiazol-4-yl]-2-pyridinyl]penta-2,4-dienamide is sourced from PubChem (CID 91584686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).