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

C17H16F4N4O5S — CID 118366701

About 9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethynyl]-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]ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid (PubChem CID 118366701) has the molecular formula C17H16F4N4O5S and a molecular weight of 464.40 g/mol. Its IUPAC name is 9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid.

Molecular Properties

• Compound Name: 9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid
• PubChem CID: 118366701
• Molecular Formula: C17H16F4N4O5S
• Molecular Weight: 464.40 g/mol
• Exact Mass: 464.08
• IUPAC Name: 9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid
• SMILES: O=C(O)N1CC(C#Cc2c(F)cncc2NC(=O)C(F)(F)F)N2CC1CCCS2(=O)=O
• InChI: InChI=1S/C17H16F4N4O5S/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,1-2,5,8-9H2,(H,23,26)(H,27,28)
• InChIKey: NQNSHUZRTHRLHX-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 119.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.40
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethynyl]-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]ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid (CID 118366701) is 9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethynyl]-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]ethynyl]-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]ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid is O=C(O)N1CC(C#Cc2c(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]ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid?

The InChIKey is NQNSHUZRTHRLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N4O5S/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,1-2,5,8-9H2,(H,23,26)(H,27,28).

What are the key properties of 9-[2-[3-fluoro-5-[(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]ethynyl]-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]ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid has a molecular weight of 464.40 g/mol, XLogP of 1.23, 1 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]ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid is sourced from PubChem (CID 118366701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).