N-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-methyl-3-pyridinyl]-2,2,2-trifluoroacetamide

C17H13F3N4O2 — CID 162687353

IUPACN-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-methyl-3-pyridinyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)Nc1cc(C#Cc2nc(C)ccc2NC(=O)C(F)(F)F)ccn1
InChIInChI=1S/C17H13F3N4O2/c1-10-3-5-14(24-16(26)17(18,19)20)13(22-10)6-4-12-7-8-21-15(9-12)23-11(2)25/h3,5,7-9H,1-2H3,(H,24,26)(H,21,23,25)
InChIKeyBKPGYKHDROSIDB-UHFFFAOYSA-N
MW362.31 g/mol
LogP2.64
Rot. Bonds2

About N-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-methyl-3-pyridinyl]-2,2,2-trifluoroacetamide

N-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-methyl-3-pyridinyl]-2,2,2-trifluoroacetamide (PubChem CID 162687353) has the molecular formula C17H13F3N4O2 and a molecular weight of 362.31 g/mol. Its IUPAC name is N-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-methyl-3-pyridinyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-methyl-3-pyridinyl]-2,2,2-trifluoroacetamide
PubChem CID162687353
Molecular FormulaC17H13F3N4O2
Molecular Weight362.31 g/mol
Exact Mass362.10
IUPAC NameN-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-methyl-3-pyridinyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)Nc1cc(C#Cc2nc(C)ccc2NC(=O)C(F)(F)F)ccn1
InChIInChI=1S/C17H13F3N4O2/c1-10-3-5-14(24-16(26)17(18,19)20)13(22-10)6-4-12-7-8-21-15(9-12)23-11(2)25/h3,5,7-9H,1-2H3,(H,24,26)(H,21,23,25)
InChIKeyBKPGYKHDROSIDB-UHFFFAOYSA-N
XLogP2.64
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-methyl-3-pyridinyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-methyl-3-pyridinyl]-2,2,2-trifluoroacetamide (CID 162687353) is N-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-methyl-3-pyridinyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-methyl-3-pyridinyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-methyl-3-pyridinyl]-2,2,2-trifluoroacetamide is CC(=O)Nc1cc(C#Cc2nc(C)ccc2NC(=O)C(F)(F)F)ccn1.
What is the InChIKey of N-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-methyl-3-pyridinyl]-2,2,2-trifluoroacetamide?
The InChIKey is BKPGYKHDROSIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2/c1-10-3-5-14(24-16(26)17(18,19)20)13(22-10)6-4-12-7-8-21-15(9-12)23-11(2)25/h3,5,7-9H,1-2H3,(H,24,26)(H,21,23,25).
What are the key properties of N-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-methyl-3-pyridinyl]-2,2,2-trifluoroacetamide?
N-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-methyl-3-pyridinyl]-2,2,2-trifluoroacetamide has a molecular weight of 362.31 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-methyl-3-pyridinyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 162687353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).