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

C23H18F4N4O3 — CID 139208333

IUPACN-[6-(cyanomethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(3-ethoxy-2-oxo-3H-pyridin-5-yl)-2-fluorophenyl]acetamide
SMILESCCOC1C=C(c2ccc(CC(=O)Nc3cnc(CC#N)c(C(F)(F)F)c3)c(F)c2)C=NC1=O
InChIInChI=1S/C23H18F4N4O3/c1-2-34-20-8-15(11-30-22(20)33)13-3-4-14(18(24)7-13)9-21(32)31-16-10-17(23(25,26)27)19(5-6-28)29-12-16/h3-4,7-8,10-12,20H,2,5,9H2,1H3,(H,31,32)
InChIKeySOIXXETUDSHGAL-UHFFFAOYSA-N
MW474.41 g/mol
LogP3.89
Rot. Bonds7

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

N-[6-(cyanomethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(3-ethoxy-2-oxo-3H-pyridin-5-yl)-2-fluorophenyl]acetamide (PubChem CID 139208333) has the molecular formula C23H18F4N4O3 and a molecular weight of 474.41 g/mol. Its IUPAC name is N-[6-(cyanomethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(3-ethoxy-2-oxo-3H-pyridin-5-yl)-2-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[6-(cyanomethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(3-ethoxy-2-oxo-3H-pyridin-5-yl)-2-fluorophenyl]acetamide
PubChem CID139208333
Molecular FormulaC23H18F4N4O3
Molecular Weight474.41 g/mol
Exact Mass474.13
IUPAC NameN-[6-(cyanomethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(3-ethoxy-2-oxo-3H-pyridin-5-yl)-2-fluorophenyl]acetamide
SMILESCCOC1C=C(c2ccc(CC(=O)Nc3cnc(CC#N)c(C(F)(F)F)c3)c(F)c2)C=NC1=O
InChIInChI=1S/C23H18F4N4O3/c1-2-34-20-8-15(11-30-22(20)33)13-3-4-14(18(24)7-13)9-21(32)31-16-10-17(23(25,26)27)19(5-6-28)29-12-16/h3-4,7-8,10-12,20H,2,5,9H2,1H3,(H,31,32)
InChIKeySOIXXETUDSHGAL-UHFFFAOYSA-N
XLogP3.89
TPSA104.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(cyanomethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(3-ethoxy-2-oxo-3H-pyridin-5-yl)-2-fluorophenyl]acetamide?
The IUPAC name of N-[6-(cyanomethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(3-ethoxy-2-oxo-3H-pyridin-5-yl)-2-fluorophenyl]acetamide (CID 139208333) is N-[6-(cyanomethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(3-ethoxy-2-oxo-3H-pyridin-5-yl)-2-fluorophenyl]acetamide.
What is the SMILES notation for N-[6-(cyanomethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(3-ethoxy-2-oxo-3H-pyridin-5-yl)-2-fluorophenyl]acetamide?
The canonical SMILES for N-[6-(cyanomethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(3-ethoxy-2-oxo-3H-pyridin-5-yl)-2-fluorophenyl]acetamide is CCOC1C=C(c2ccc(CC(=O)Nc3cnc(CC#N)c(C(F)(F)F)c3)c(F)c2)C=NC1=O.
What is the InChIKey of N-[6-(cyanomethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(3-ethoxy-2-oxo-3H-pyridin-5-yl)-2-fluorophenyl]acetamide?
The InChIKey is SOIXXETUDSHGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O3/c1-2-34-20-8-15(11-30-22(20)33)13-3-4-14(18(24)7-13)9-21(32)31-16-10-17(23(25,26)27)19(5-6-28)29-12-16/h3-4,7-8,10-12,20H,2,5,9H2,1H3,(H,31,32).
What are the key properties of N-[6-(cyanomethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(3-ethoxy-2-oxo-3H-pyridin-5-yl)-2-fluorophenyl]acetamide?
N-[6-(cyanomethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(3-ethoxy-2-oxo-3H-pyridin-5-yl)-2-fluorophenyl]acetamide has a molecular weight of 474.41 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(cyanomethyl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(3-ethoxy-2-oxo-3H-pyridin-5-yl)-2-fluorophenyl]acetamide is sourced from PubChem (CID 139208333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).