tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-(2-iodophosphanyloxypropyl)carbamate

C21H24ClFIN4O4P — CID 144557812

About tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-(2-iodophosphanyloxypropyl)carbamate

tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-(2-iodophosphanyloxypropyl)carbamate (PubChem CID 144557812) has the molecular formula C21H24ClFIN4O4P and a molecular weight of 608.78 g/mol. Its IUPAC name is tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-(2-iodophosphanyloxypropyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-(2-iodophosphanyloxypropyl)carbamate
• PubChem CID: 144557812
• Molecular Formula: C21H24ClFIN4O4P
• Molecular Weight: 608.78 g/mol
• Exact Mass: 608.03
• IUPAC Name: tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-(2-iodophosphanyloxypropyl)carbamate
• SMILES: CC(CN(Cc1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1)C(=O)OC(C)(C)C)OPI
• InChI: InChI=1S/C21H24ClFIN4O4P/c1-13(32-33-24)11-26(20(30)31-21(2,3)4)12-17-25-27-9-8-16(22)18(27)19(29)28(17)15-7-5-6-14(23)10-15/h5-10,13,33H,11-12H2,1-4H3
• InChIKey: FIPIGFPJFCCTNF-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 78.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.78
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-(2-iodophosphanyloxypropyl)carbamate?

The IUPAC name of tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-(2-iodophosphanyloxypropyl)carbamate (CID 144557812) is tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-(2-iodophosphanyloxypropyl)carbamate.

What is the SMILES notation for tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-(2-iodophosphanyloxypropyl)carbamate?

The canonical SMILES for tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-(2-iodophosphanyloxypropyl)carbamate is CC(CN(Cc1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1)C(=O)OC(C)(C)C)OPI.

What is the InChIKey of tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-(2-iodophosphanyloxypropyl)carbamate?

The InChIKey is FIPIGFPJFCCTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFIN4O4P/c1-13(32-33-24)11-26(20(30)31-21(2,3)4)12-17-25-27-9-8-16(22)18(27)19(29)28(17)15-7-5-6-14(23)10-15/h5-10,13,33H,11-12H2,1-4H3.

What are the key properties of tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-(2-iodophosphanyloxypropyl)carbamate?

tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-(2-iodophosphanyloxypropyl)carbamate has a molecular weight of 608.78 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-(2-iodophosphanyloxypropyl)carbamate is sourced from PubChem (CID 144557812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).