2-[2-[4-[5-amino-4-cyano-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]-5-fluorobenzamide

C21H16F5N5O2 — CID 129247797

IUPAC2-[2-[4-[5-amino-4-cyano-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]-5-fluorobenzamide
SMILESN#Cc1c(-c2ccc(CCOc3ccc(F)cc3C(N)=O)cc2F)nn(CC(F)(F)F)c1N
InChIInChI=1S/C21H16F5N5O2/c22-12-2-4-17(14(8-12)20(29)32)33-6-5-11-1-3-13(16(23)7-11)18-15(9-27)19(28)31(30-18)10-21(24,25)26/h1-4,7-8H,5-6,10,28H2,(H2,29,32)
InChIKeyXUJQVBKJBAUIGD-UHFFFAOYSA-N
MW465.38 g/mol
LogP3.56
Rot. Bonds7

About 2-[2-[4-[5-amino-4-cyano-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]-5-fluorobenzamide

2-[2-[4-[5-amino-4-cyano-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]-5-fluorobenzamide (PubChem CID 129247797) has the molecular formula C21H16F5N5O2 and a molecular weight of 465.38 g/mol. Its IUPAC name is 2-[2-[4-[5-amino-4-cyano-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]-5-fluorobenzamide.

Molecular Properties

Compound Name2-[2-[4-[5-amino-4-cyano-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]-5-fluorobenzamide
PubChem CID129247797
Molecular FormulaC21H16F5N5O2
Molecular Weight465.38 g/mol
Exact Mass465.12
IUPAC Name2-[2-[4-[5-amino-4-cyano-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]-5-fluorobenzamide
SMILESN#Cc1c(-c2ccc(CCOc3ccc(F)cc3C(N)=O)cc2F)nn(CC(F)(F)F)c1N
InChIInChI=1S/C21H16F5N5O2/c22-12-2-4-17(14(8-12)20(29)32)33-6-5-11-1-3-13(16(23)7-11)18-15(9-27)19(28)31(30-18)10-21(24,25)26/h1-4,7-8H,5-6,10,28H2,(H2,29,32)
InChIKeyXUJQVBKJBAUIGD-UHFFFAOYSA-N
XLogP3.56
TPSA119.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[5-amino-4-cyano-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]-5-fluorobenzamide?
The IUPAC name of 2-[2-[4-[5-amino-4-cyano-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]-5-fluorobenzamide (CID 129247797) is 2-[2-[4-[5-amino-4-cyano-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]-5-fluorobenzamide.
What is the SMILES notation for 2-[2-[4-[5-amino-4-cyano-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]-5-fluorobenzamide?
The canonical SMILES for 2-[2-[4-[5-amino-4-cyano-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]-5-fluorobenzamide is N#Cc1c(-c2ccc(CCOc3ccc(F)cc3C(N)=O)cc2F)nn(CC(F)(F)F)c1N.
What is the InChIKey of 2-[2-[4-[5-amino-4-cyano-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]-5-fluorobenzamide?
The InChIKey is XUJQVBKJBAUIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N5O2/c22-12-2-4-17(14(8-12)20(29)32)33-6-5-11-1-3-13(16(23)7-11)18-15(9-27)19(28)31(30-18)10-21(24,25)26/h1-4,7-8H,5-6,10,28H2,(H2,29,32).
What are the key properties of 2-[2-[4-[5-amino-4-cyano-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]-5-fluorobenzamide?
2-[2-[4-[5-amino-4-cyano-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]-5-fluorobenzamide has a molecular weight of 465.38 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[5-amino-4-cyano-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]-5-fluorobenzamide is sourced from PubChem (CID 129247797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).