N-[4-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethynyl]-5-fluoro-3-pyridinyl]-2,2,2-trifluoroacetamide

C16H16F4N4O3S — CID 123316803

IUPACN-[4-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethynyl]-5-fluoro-3-pyridinyl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1cncc(F)c1C#CC1CNC2CCCS(=O)(=O)N1C2)C(F)(F)F
InChIInChI=1S/C16H16F4N4O3S/c17-13-7-21-8-14(23-15(25)16(18,19)20)12(13)4-3-11-6-22-10-2-1-5-28(26,27)24(11)9-10/h7-8,10-11,22H,1-2,5-6,9H2,(H,23,25)
InChIKeyGHEMAUJUUJSTPX-UHFFFAOYSA-N
MW420.39 g/mol
LogP0.84
Rot. Bonds1

About N-[4-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethynyl]-5-fluoro-3-pyridinyl]-2,2,2-trifluoroacetamide

N-[4-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethynyl]-5-fluoro-3-pyridinyl]-2,2,2-trifluoroacetamide (PubChem CID 123316803) has the molecular formula C16H16F4N4O3S and a molecular weight of 420.39 g/mol. Its IUPAC name is N-[4-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethynyl]-5-fluoro-3-pyridinyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethynyl]-5-fluoro-3-pyridinyl]-2,2,2-trifluoroacetamide
PubChem CID123316803
Molecular FormulaC16H16F4N4O3S
Molecular Weight420.39 g/mol
Exact Mass420.09
IUPAC NameN-[4-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethynyl]-5-fluoro-3-pyridinyl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1cncc(F)c1C#CC1CNC2CCCS(=O)(=O)N1C2)C(F)(F)F
InChIInChI=1S/C16H16F4N4O3S/c17-13-7-21-8-14(23-15(25)16(18,19)20)12(13)4-3-11-6-22-10-2-1-5-28(26,27)24(11)9-10/h7-8,10-11,22H,1-2,5-6,9H2,(H,23,25)
InChIKeyGHEMAUJUUJSTPX-UHFFFAOYSA-N
XLogP0.84
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethynyl]-5-fluoro-3-pyridinyl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethynyl]-5-fluoro-3-pyridinyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethynyl]-5-fluoro-3-pyridinyl]-2,2,2-trifluoroacetamide (CID 123316803) is N-[4-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethynyl]-5-fluoro-3-pyridinyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethynyl]-5-fluoro-3-pyridinyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethynyl]-5-fluoro-3-pyridinyl]-2,2,2-trifluoroacetamide is O=C(Nc1cncc(F)c1C#CC1CNC2CCCS(=O)(=O)N1C2)C(F)(F)F.
What is the InChIKey of N-[4-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethynyl]-5-fluoro-3-pyridinyl]-2,2,2-trifluoroacetamide?
The InChIKey is GHEMAUJUUJSTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N4O3S/c17-13-7-21-8-14(23-15(25)16(18,19)20)12(13)4-3-11-6-22-10-2-1-5-28(26,27)24(11)9-10/h7-8,10-11,22H,1-2,5-6,9H2,(H,23,25).
What are the key properties of N-[4-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethynyl]-5-fluoro-3-pyridinyl]-2,2,2-trifluoroacetamide?
N-[4-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethynyl]-5-fluoro-3-pyridinyl]-2,2,2-trifluoroacetamide has a molecular weight of 420.39 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethynyl]-5-fluoro-3-pyridinyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 123316803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).