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

C24H23F2N5O3 — CID 129247788

IUPAC2-[2-[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2-fluorophenyl]ethoxy]-5-fluorobenzamide
SMILESN#Cc1c(-c2ccc(CCOc3ccc(F)cc3C(N)=O)c(F)c2)nn(C2CCOCC2)c1N
InChIInChI=1S/C24H23F2N5O3/c25-16-3-4-21(18(12-16)24(29)32)34-10-5-14-1-2-15(11-20(14)26)22-19(13-27)23(28)31(30-22)17-6-8-33-9-7-17/h1-4,11-12,17H,5-10,28H2,(H2,29,32)
InChIKeyXGCYTYDFBUFCDL-UHFFFAOYSA-N
MW467.48 g/mol
LogP3.35
Rot. Bonds7

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

2-[2-[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2-fluorophenyl]ethoxy]-5-fluorobenzamide (PubChem CID 129247788) has the molecular formula C24H23F2N5O3 and a molecular weight of 467.48 g/mol. Its IUPAC name is 2-[2-[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2-fluorophenyl]ethoxy]-5-fluorobenzamide.

Molecular Properties

Compound Name2-[2-[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2-fluorophenyl]ethoxy]-5-fluorobenzamide
PubChem CID129247788
Molecular FormulaC24H23F2N5O3
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC Name2-[2-[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2-fluorophenyl]ethoxy]-5-fluorobenzamide
SMILESN#Cc1c(-c2ccc(CCOc3ccc(F)cc3C(N)=O)c(F)c2)nn(C2CCOCC2)c1N
InChIInChI=1S/C24H23F2N5O3/c25-16-3-4-21(18(12-16)24(29)32)34-10-5-14-1-2-15(11-20(14)26)22-19(13-27)23(28)31(30-22)17-6-8-33-9-7-17/h1-4,11-12,17H,5-10,28H2,(H2,29,32)
InChIKeyXGCYTYDFBUFCDL-UHFFFAOYSA-N
XLogP3.35
TPSA129.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2-fluorophenyl]ethoxy]-5-fluorobenzamide?
The IUPAC name of 2-[2-[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2-fluorophenyl]ethoxy]-5-fluorobenzamide (CID 129247788) is 2-[2-[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2-fluorophenyl]ethoxy]-5-fluorobenzamide.
What is the SMILES notation for 2-[2-[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2-fluorophenyl]ethoxy]-5-fluorobenzamide?
The canonical SMILES for 2-[2-[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2-fluorophenyl]ethoxy]-5-fluorobenzamide is N#Cc1c(-c2ccc(CCOc3ccc(F)cc3C(N)=O)c(F)c2)nn(C2CCOCC2)c1N.
What is the InChIKey of 2-[2-[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2-fluorophenyl]ethoxy]-5-fluorobenzamide?
The InChIKey is XGCYTYDFBUFCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O3/c25-16-3-4-21(18(12-16)24(29)32)34-10-5-14-1-2-15(11-20(14)26)22-19(13-27)23(28)31(30-22)17-6-8-33-9-7-17/h1-4,11-12,17H,5-10,28H2,(H2,29,32).
What are the key properties of 2-[2-[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2-fluorophenyl]ethoxy]-5-fluorobenzamide?
2-[2-[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2-fluorophenyl]ethoxy]-5-fluorobenzamide has a molecular weight of 467.48 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2-fluorophenyl]ethoxy]-5-fluorobenzamide is sourced from PubChem (CID 129247788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).