N-[6-(1-cyanoethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide

C24H20F4N4O3 — CID 78426610

IUPACN-[6-(1-cyanoethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide
SMILESCCOc1cc(-c2ccc(CC(=O)Nc3cnc(C(C)C#N)c(C(F)(F)F)c3)c(F)c2)c[nH]c1=O
InChIInChI=1S/C24H20F4N4O3/c1-3-35-20-7-16(11-31-23(20)34)14-4-5-15(19(25)6-14)8-21(33)32-17-9-18(24(26,27)28)22(30-12-17)13(2)10-29/h4-7,9,11-13H,3,8H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyYSJLEKLBWVIFQS-UHFFFAOYSA-N
MW488.44 g/mol
LogP4.80
Rot. Bonds7

About N-[6-(1-cyanoethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide

N-[6-(1-cyanoethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide (PubChem CID 78426610) has the molecular formula C24H20F4N4O3 and a molecular weight of 488.44 g/mol. Its IUPAC name is N-[6-(1-cyanoethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[6-(1-cyanoethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide
PubChem CID78426610
Molecular FormulaC24H20F4N4O3
Molecular Weight488.44 g/mol
Exact Mass488.15
IUPAC NameN-[6-(1-cyanoethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide
SMILESCCOc1cc(-c2ccc(CC(=O)Nc3cnc(C(C)C#N)c(C(F)(F)F)c3)c(F)c2)c[nH]c1=O
InChIInChI=1S/C24H20F4N4O3/c1-3-35-20-7-16(11-31-23(20)34)14-4-5-15(19(25)6-14)8-21(33)32-17-9-18(24(26,27)28)22(30-12-17)13(2)10-29/h4-7,9,11-13H,3,8H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyYSJLEKLBWVIFQS-UHFFFAOYSA-N
XLogP4.80
TPSA107.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1-cyanoethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide?
The IUPAC name of N-[6-(1-cyanoethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide (CID 78426610) is N-[6-(1-cyanoethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide.
What is the SMILES notation for N-[6-(1-cyanoethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide?
The canonical SMILES for N-[6-(1-cyanoethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide is CCOc1cc(-c2ccc(CC(=O)Nc3cnc(C(C)C#N)c(C(F)(F)F)c3)c(F)c2)c[nH]c1=O.
What is the InChIKey of N-[6-(1-cyanoethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide?
The InChIKey is YSJLEKLBWVIFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O3/c1-3-35-20-7-16(11-31-23(20)34)14-4-5-15(19(25)6-14)8-21(33)32-17-9-18(24(26,27)28)22(30-12-17)13(2)10-29/h4-7,9,11-13H,3,8H2,1-2H3,(H,31,34)(H,32,33).
What are the key properties of N-[6-(1-cyanoethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide?
N-[6-(1-cyanoethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide has a molecular weight of 488.44 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1-cyanoethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetamide is sourced from PubChem (CID 78426610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).