N-[2-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide

C21H18F3N5O2 — CID 2117585

IUPACN-[2-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(-c2cc(Nc3ccccc3NC(=O)C(F)(F)F)n(CCC#N)n2)cc1
InChIInChI=1S/C21H18F3N5O2/c1-31-15-9-7-14(8-10-15)18-13-19(29(28-18)12-4-11-25)26-16-5-2-3-6-17(16)27-20(30)21(22,23)24/h2-3,5-10,13,26H,4,12H2,1H3,(H,27,30)
InChIKeyXDSCYCIUBNXBHV-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.72
Rot. Bonds7

About N-[2-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide

N-[2-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 2117585) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is N-[2-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide
PubChem CID2117585
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC NameN-[2-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(-c2cc(Nc3ccccc3NC(=O)C(F)(F)F)n(CCC#N)n2)cc1
InChIInChI=1S/C21H18F3N5O2/c1-31-15-9-7-14(8-10-15)18-13-19(29(28-18)12-4-11-25)26-16-5-2-3-6-17(16)27-20(30)21(22,23)24/h2-3,5-10,13,26H,4,12H2,1H3,(H,27,30)
InChIKeyXDSCYCIUBNXBHV-UHFFFAOYSA-N
XLogP4.72
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide 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 N-[2-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide (CID 2117585) is N-[2-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide is COc1ccc(-c2cc(Nc3ccccc3NC(=O)C(F)(F)F)n(CCC#N)n2)cc1.
What is the InChIKey of N-[2-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is XDSCYCIUBNXBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c1-31-15-9-7-14(8-10-15)18-13-19(29(28-18)12-4-11-25)26-16-5-2-3-6-17(16)27-20(30)21(22,23)24/h2-3,5-10,13,26H,4,12H2,1H3,(H,27,30).
What are the key properties of N-[2-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide?
N-[2-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 429.40 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-5-yl]amino]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 2117585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).