tert-butyl N-[N-[3-fluoro-5-[2-[3-(pyridin-2-ylcarbamoyl)-4-(trifluoromethyl)phenyl]ethynyl]benzoyl]carbamimidoyl]carbamate

C28H23F4N5O4 — CID 137380243

About tert-butyl N-[N-[3-fluoro-5-[2-[3-(pyridin-2-ylcarbamoyl)-4-(trifluoromethyl)phenyl]ethynyl]benzoyl]carbamimidoyl]carbamate

tert-butyl N-[N-[3-fluoro-5-[2-[3-(pyridin-2-ylcarbamoyl)-4-(trifluoromethyl)phenyl]ethynyl]benzoyl]carbamimidoyl]carbamate (PubChem CID 137380243) has the molecular formula C28H23F4N5O4 and a molecular weight of 569.52 g/mol. Its IUPAC name is tert-butyl N-[N-[3-fluoro-5-[2-[3-(pyridin-2-ylcarbamoyl)-4-(trifluoromethyl)phenyl]ethynyl]benzoyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N-[3-fluoro-5-[2-[3-(pyridin-2-ylcarbamoyl)-4-(trifluoromethyl)phenyl]ethynyl]benzoyl]carbamimidoyl]carbamate
• PubChem CID: 137380243
• Molecular Formula: C28H23F4N5O4
• Molecular Weight: 569.52 g/mol
• Exact Mass: 569.17
• IUPAC Name: tert-butyl N-[N-[3-fluoro-5-[2-[3-(pyridin-2-ylcarbamoyl)-4-(trifluoromethyl)phenyl]ethynyl]benzoyl]carbamimidoyl]carbamate
• SMILES: [H]/N=C(\NC(=O)OC(C)(C)C)NC(=O)c1cc(F)cc(C#Cc2ccc(C(F)(F)F)c(C(=O)Nc3ccccn3)c2)c1
• InChI: InChI=1S/C28H23F4N5O4/c1-27(2,3)41-26(40)37-25(33)36-23(38)18-12-17(13-19(29)15-18)8-7-16-9-10-21(28(30,31)32)20(14-16)24(39)35-22-6-4-5-11-34-22/h4-6,9-15H,1-3H3,(H,34,35,39)(H3,33,36,37,38,40)
• InChIKey: SAVRSCHQHQQRGI-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 133.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.52
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[3-fluoro-5-[2-[3-(pyridin-2-ylcarbamoyl)-4-(trifluoromethyl)phenyl]ethynyl]benzoyl]carbamimidoyl]carbamate?

The IUPAC name of tert-butyl N-[N-[3-fluoro-5-[2-[3-(pyridin-2-ylcarbamoyl)-4-(trifluoromethyl)phenyl]ethynyl]benzoyl]carbamimidoyl]carbamate (CID 137380243) is tert-butyl N-[N-[3-fluoro-5-[2-[3-(pyridin-2-ylcarbamoyl)-4-(trifluoromethyl)phenyl]ethynyl]benzoyl]carbamimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[N-[3-fluoro-5-[2-[3-(pyridin-2-ylcarbamoyl)-4-(trifluoromethyl)phenyl]ethynyl]benzoyl]carbamimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[N-[3-fluoro-5-[2-[3-(pyridin-2-ylcarbamoyl)-4-(trifluoromethyl)phenyl]ethynyl]benzoyl]carbamimidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)NC(=O)c1cc(F)cc(C#Cc2ccc(C(F)(F)F)c(C(=O)Nc3ccccn3)c2)c1.

What is the InChIKey of tert-butyl N-[N-[3-fluoro-5-[2-[3-(pyridin-2-ylcarbamoyl)-4-(trifluoromethyl)phenyl]ethynyl]benzoyl]carbamimidoyl]carbamate?

The InChIKey is SAVRSCHQHQQRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N5O4/c1-27(2,3)41-26(40)37-25(33)36-23(38)18-12-17(13-19(29)15-18)8-7-16-9-10-21(28(30,31)32)20(14-16)24(39)35-22-6-4-5-11-34-22/h4-6,9-15H,1-3H3,(H,34,35,39)(H3,33,36,37,38,40).

What are the key properties of tert-butyl N-[N-[3-fluoro-5-[2-[3-(pyridin-2-ylcarbamoyl)-4-(trifluoromethyl)phenyl]ethynyl]benzoyl]carbamimidoyl]carbamate?

tert-butyl N-[N-[3-fluoro-5-[2-[3-(pyridin-2-ylcarbamoyl)-4-(trifluoromethyl)phenyl]ethynyl]benzoyl]carbamimidoyl]carbamate has a molecular weight of 569.52 g/mol, XLogP of 5.08, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N-[3-fluoro-5-[2-[3-(pyridin-2-ylcarbamoyl)-4-(trifluoromethyl)phenyl]ethynyl]benzoyl]carbamimidoyl]carbamate is sourced from PubChem (CID 137380243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).