tert-butyl 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-carboxylate

C21H28F4N4O5S — CID 118366641

About tert-butyl 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-carboxylate

tert-butyl 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-carboxylate (PubChem CID 118366641) has the molecular formula C21H28F4N4O5S and a molecular weight of 524.54 g/mol. Its IUPAC name is tert-butyl 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-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 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-carboxylate
• PubChem CID: 118366641
• Molecular Formula: C21H28F4N4O5S
• Molecular Weight: 524.54 g/mol
• Exact Mass: 524.17
• IUPAC Name: tert-butyl 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-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(CCc2c(F)cncc2NC(=O)C(F)(F)F)N2CC1CCCS2(=O)=O
• InChI: InChI=1S/C21H28F4N4O5S/c1-20(2,3)34-19(31)28-11-14(29-12-13(28)5-4-8-35(29,32)33)6-7-15-16(22)9-26-10-17(15)27-18(30)21(23,24)25/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,27,30)
• InChIKey: UAARBZWZOBNBOO-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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-carboxylate?

The IUPAC name of tert-butyl 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-carboxylate (CID 118366641) is tert-butyl 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-carboxylate.

What is the SMILES notation for tert-butyl 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-carboxylate?

The canonical SMILES for tert-butyl 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-carboxylate is CC(C)(C)OC(=O)N1CC(CCc2c(F)cncc2NC(=O)C(F)(F)F)N2CC1CCCS2(=O)=O.

What is the InChIKey of tert-butyl 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-carboxylate?

The InChIKey is UAARBZWZOBNBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F4N4O5S/c1-20(2,3)34-19(31)28-11-14(29-12-13(28)5-4-8-35(29,32)33)6-7-15-16(22)9-26-10-17(15)27-18(30)21(23,24)25/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,27,30).

What are the key properties of tert-butyl 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-carboxylate?

tert-butyl 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-carboxylate has a molecular weight of 524.54 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 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-carboxylate is sourced from PubChem (CID 118366641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).