tert-butyl N-[C-[2-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate

C25H26F2N4O2S — CID 145255357

About tert-butyl N-[C-[2-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate

tert-butyl N-[C-[2-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate (PubChem CID 145255357) has the molecular formula C25H26F2N4O2S and a molecular weight of 484.57 g/mol. Its IUPAC name is tert-butyl N-[C-[2-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[C-[2-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate
• PubChem CID: 145255357
• Molecular Formula: C25H26F2N4O2S
• Molecular Weight: 484.57 g/mol
• Exact Mass: 484.17
• IUPAC Name: tert-butyl N-[C-[2-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate
• SMILES: C/N=C(\NC(=O)OC(C)(C)C)SC1C(C)C1c1cc(/C=C(\F)c2ccc(C#N)cn2)ccc1F
• InChI: InChI=1S/C25H26F2N4O2S/c1-14-21(22(14)34-23(29-5)31-24(32)33-25(2,3)4)17-10-15(6-8-18(17)26)11-19(27)20-9-7-16(12-28)13-30-20/h6-11,13-14,21-22H,1-5H3,(H,29,31,32)/b19-11-
• InChIKey: LYZWBODQIWXBIK-ODLFYWEKSA-N
• XLogP: 5.91
• TPSA: 87.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.57
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[C-[2-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate?

The IUPAC name of tert-butyl N-[C-[2-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate (CID 145255357) is tert-butyl N-[C-[2-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[C-[2-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[C-[2-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate is C/N=C(\NC(=O)OC(C)(C)C)SC1C(C)C1c1cc(/C=C(\F)c2ccc(C#N)cn2)ccc1F.

What is the InChIKey of tert-butyl N-[C-[2-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate?

The InChIKey is LYZWBODQIWXBIK-ODLFYWEKSA-N. The full InChI is InChI=1S/C25H26F2N4O2S/c1-14-21(22(14)34-23(29-5)31-24(32)33-25(2,3)4)17-10-15(6-8-18(17)26)11-19(27)20-9-7-16(12-28)13-30-20/h6-11,13-14,21-22H,1-5H3,(H,29,31,32)/b19-11-.

What are the key properties of tert-butyl N-[C-[2-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate?

tert-butyl N-[C-[2-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate has a molecular weight of 484.57 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[C-[2-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate is sourced from PubChem (CID 145255357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).