N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]acetamide

C26H30FN5O — CID 56571325

IUPACN-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]acetamide
SMILESCc1ccc(N(CCC#N)C(=O)CN(C)CCCc2cc(-c3ccc(F)cc3)n[nH]2)cc1C
InChIInChI=1S/C26H30FN5O/c1-19-7-12-24(16-20(19)2)32(15-5-13-28)26(33)18-31(3)14-4-6-23-17-25(30-29-23)21-8-10-22(27)11-9-21/h7-12,16-17H,4-6,14-15,18H2,1-3H3,(H,29,30)
InChIKeyOFXNLNWEWCFJLX-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.64
Rot. Bonds10

About N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]acetamide

N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]acetamide (PubChem CID 56571325) has the molecular formula C26H30FN5O and a molecular weight of 447.56 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]acetamide
PubChem CID56571325
Molecular FormulaC26H30FN5O
Molecular Weight447.56 g/mol
Exact Mass447.24
IUPAC NameN-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]acetamide
SMILESCc1ccc(N(CCC#N)C(=O)CN(C)CCCc2cc(-c3ccc(F)cc3)n[nH]2)cc1C
InChIInChI=1S/C26H30FN5O/c1-19-7-12-24(16-20(19)2)32(15-5-13-28)26(33)18-31(3)14-4-6-23-17-25(30-29-23)21-8-10-22(27)11-9-21/h7-12,16-17H,4-6,14-15,18H2,1-3H3,(H,29,30)
InChIKeyOFXNLNWEWCFJLX-UHFFFAOYSA-N
XLogP4.64
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]acetamide (CID 56571325) is N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]acetamide is Cc1ccc(N(CCC#N)C(=O)CN(C)CCCc2cc(-c3ccc(F)cc3)n[nH]2)cc1C.
What is the InChIKey of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]acetamide?
The InChIKey is OFXNLNWEWCFJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O/c1-19-7-12-24(16-20(19)2)32(15-5-13-28)26(33)18-31(3)14-4-6-23-17-25(30-29-23)21-8-10-22(27)11-9-21/h7-12,16-17H,4-6,14-15,18H2,1-3H3,(H,29,30).
What are the key properties of N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]acetamide?
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]acetamide has a molecular weight of 447.56 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]acetamide is sourced from PubChem (CID 56571325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).