tert-butyl 4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl-methylamino]piperidine-1-carboxylate

C32H37FN8O2 — CID 67413490

About tert-butyl 4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl-methylamino]piperidine-1-carboxylate

tert-butyl 4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl-methylamino]piperidine-1-carboxylate (PubChem CID 67413490) has the molecular formula C32H37FN8O2 and a molecular weight of 584.70 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl-methylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl-methylamino]piperidine-1-carboxylate
• PubChem CID: 67413490
• Molecular Formula: C32H37FN8O2
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.30
• IUPAC Name: tert-butyl 4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl-methylamino]piperidine-1-carboxylate
• SMILES: CN(Cc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12)C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C32H37FN8O2/c1-32(2,3)43-31(42)39-13-11-27(12-14-39)38(4)20-23-10-15-40-29(23)30(34-21-36-40)37-26-8-9-28-24(17-26)18-35-41(28)19-22-6-5-7-25(33)16-22/h5-10,15-18,21,27H,11-14,19-20H2,1-4H3,(H,34,36,37)
• InChIKey: HLQFMNVCXJHLEW-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 92.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl-methylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl-methylamino]piperidine-1-carboxylate (CID 67413490) is tert-butyl 4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl-methylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl-methylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl-methylamino]piperidine-1-carboxylate is CN(Cc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12)C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl-methylamino]piperidine-1-carboxylate?

The InChIKey is HLQFMNVCXJHLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN8O2/c1-32(2,3)43-31(42)39-13-11-27(12-14-39)38(4)20-23-10-15-40-29(23)30(34-21-36-40)37-26-8-9-28-24(17-26)18-35-41(28)19-22-6-5-7-25(33)16-22/h5-10,15-18,21,27H,11-14,19-20H2,1-4H3,(H,34,36,37).

What are the key properties of tert-butyl 4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl-methylamino]piperidine-1-carboxylate?

tert-butyl 4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl-methylamino]piperidine-1-carboxylate has a molecular weight of 584.70 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 67413490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).