tert-butyl 4-[[4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate

C30H33F3N8O3 — CID 150607583

About tert-butyl 4-[[4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate (PubChem CID 150607583) has the molecular formula C30H33F3N8O3 and a molecular weight of 610.64 g/mol. Its IUPAC name is tert-butyl 4-[[4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 150607583
• Molecular Formula: C30H33F3N8O3
• Molecular Weight: 610.64 g/mol
• Exact Mass: 610.26
• IUPAC Name: tert-butyl 4-[[4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2cc(-c3ccc(NC(=O)Nc4ccccc4C(F)(F)F)cc3)c3c(N)ncnn23)CC1
• InChI: InChI=1S/C30H33F3N8O3/c1-29(2,3)44-28(43)40-14-12-39(13-15-40)17-21-16-22(25-26(34)35-18-36-41(21)25)19-8-10-20(11-9-19)37-27(42)38-24-7-5-4-6-23(24)30(31,32)33/h4-11,16,18H,12-15,17H2,1-3H3,(H2,34,35,36)(H2,37,38,42)
• InChIKey: ITEYADIYERBSMD-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 130.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.64
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate (CID 150607583) is tert-butyl 4-[[4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cc(-c3ccc(NC(=O)Nc4ccccc4C(F)(F)F)cc3)c3c(N)ncnn23)CC1.

What is the InChIKey of tert-butyl 4-[[4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate?

The InChIKey is ITEYADIYERBSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O3/c1-29(2,3)44-28(43)40-14-12-39(13-15-40)17-21-16-22(25-26(34)35-18-36-41(21)25)19-8-10-20(11-9-19)37-27(42)38-24-7-5-4-6-23(24)30(31,32)33/h4-11,16,18H,12-15,17H2,1-3H3,(H2,34,35,36)(H2,37,38,42).

What are the key properties of tert-butyl 4-[[4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate has a molecular weight of 610.64 g/mol, XLogP of 5.69, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 150607583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).