tert-butyl N-[(7R)-7-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate

C27H28F2N4O4S — CID 142379276

About tert-butyl N-[(7R)-7-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate

tert-butyl N-[(7R)-7-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate (PubChem CID 142379276) has the molecular formula C27H28F2N4O4S and a molecular weight of 542.61 g/mol. Its IUPAC name is tert-butyl N-[(7R)-7-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(7R)-7-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
• PubChem CID: 142379276
• Molecular Formula: C27H28F2N4O4S
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.18
• IUPAC Name: tert-butyl N-[(7R)-7-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)CS(=O)(=O)C12CCC2
• InChI: InChI=1S/C27H28F2N4O4S/c1-25(2,3)37-24(34)32-23-27(10-5-11-27)38(35,36)16-26(4,33-23)19-12-17(6-8-20(19)28)13-21(29)22-9-7-18(14-30)15-31-22/h6-9,12-13,15H,5,10-11,16H2,1-4H3,(H,32,33,34)/b21-13-/t26-/m0/s1
• InChIKey: NVRBCQUIHOMQLD-GXKYMGBSSA-N
• XLogP: 5.05
• TPSA: 121.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7R)-7-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate?

The IUPAC name of tert-butyl N-[(7R)-7-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate (CID 142379276) is tert-butyl N-[(7R)-7-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(7R)-7-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate?

The canonical SMILES for tert-butyl N-[(7R)-7-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)CS(=O)(=O)C12CCC2.

What is the InChIKey of tert-butyl N-[(7R)-7-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate?

The InChIKey is NVRBCQUIHOMQLD-GXKYMGBSSA-N. The full InChI is InChI=1S/C27H28F2N4O4S/c1-25(2,3)37-24(34)32-23-27(10-5-11-27)38(35,36)16-26(4,33-23)19-12-17(6-8-20(19)28)13-21(29)22-9-7-18(14-30)15-31-22/h6-9,12-13,15H,5,10-11,16H2,1-4H3,(H,32,33,34)/b21-13-/t26-/m0/s1.

What are the key properties of tert-butyl N-[(7R)-7-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate?

tert-butyl N-[(7R)-7-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate has a molecular weight of 542.61 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(7R)-7-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate is sourced from PubChem (CID 142379276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).