9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid

C17H20F4N4O5S — CID 118366726

IUPAC9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid
SMILESO=C(O)N1CC(CCc2c(F)cncc2NC(=O)C(F)(F)F)N2CC1CCCS2(=O)=O
InChIInChI=1S/C17H20F4N4O5S/c18-13-6-22-7-14(23-15(26)17(19,20)21)12(13)4-3-11-8-24(16(27)28)10-2-1-5-31(29,30)25(11)9-10/h6-7,10-11H,1-5,8-9H2,(H,23,26)(H,27,28)
InChIKeyGIWMLTHNSFDWDB-UHFFFAOYSA-N
MW468.43 g/mol
LogP1.81
Rot. Bonds4

About 9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid

9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid (PubChem CID 118366726) has the molecular formula C17H20F4N4O5S and a molecular weight of 468.43 g/mol. Its IUPAC name is 9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid.

Molecular Properties

Compound Name9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid
PubChem CID118366726
Molecular FormulaC17H20F4N4O5S
Molecular Weight468.43 g/mol
Exact Mass468.11
IUPAC Name9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid
SMILESO=C(O)N1CC(CCc2c(F)cncc2NC(=O)C(F)(F)F)N2CC1CCCS2(=O)=O
InChIInChI=1S/C17H20F4N4O5S/c18-13-6-22-7-14(23-15(26)17(19,20)21)12(13)4-3-11-8-24(16(27)28)10-2-1-5-31(29,30)25(11)9-10/h6-7,10-11H,1-5,8-9H2,(H,23,26)(H,27,28)
InChIKeyGIWMLTHNSFDWDB-UHFFFAOYSA-N
XLogP1.81
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid?
The IUPAC name of 9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid (CID 118366726) is 9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid.
What is the SMILES notation for 9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid?
The canonical SMILES for 9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid is O=C(O)N1CC(CCc2c(F)cncc2NC(=O)C(F)(F)F)N2CC1CCCS2(=O)=O.
What is the InChIKey of 9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid?
The InChIKey is GIWMLTHNSFDWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F4N4O5S/c18-13-6-22-7-14(23-15(26)17(19,20)21)12(13)4-3-11-8-24(16(27)28)10-2-1-5-31(29,30)25(11)9-10/h6-7,10-11H,1-5,8-9H2,(H,23,26)(H,27,28).
What are the key properties of 9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid?
9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid has a molecular weight of 468.43 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid is sourced from PubChem (CID 118366726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).