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

C30H32FN7O3 — CID 21049493

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

tert-butyl 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxypiperidine-1-carboxylate (PubChem CID 21049493) has the molecular formula C30H32FN7O3 and a molecular weight of 557.63 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]oxypiperidine-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]oxypiperidine-1-carboxylate
• PubChem CID: 21049493
• Molecular Formula: C30H32FN7O3
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.26
• IUPAC Name: tert-butyl 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxypiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Oc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
• InChI: InChI=1S/C30H32FN7O3/c1-30(2,3)41-29(39)36-12-9-24(10-13-36)40-26-11-14-37-27(26)28(32-19-34-37)35-23-7-8-25-21(16-23)17-33-38(25)18-20-5-4-6-22(31)15-20/h4-8,11,14-17,19,24H,9-10,12-13,18H2,1-3H3,(H,32,34,35)
• InChIKey: BNGJVBJHGNUYGP-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 98.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	5.79
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]oxypiperidine-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]oxypiperidine-1-carboxylate (CID 21049493) is tert-butyl 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxypiperidine-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]oxypiperidine-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]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)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]oxypiperidine-1-carboxylate?

The InChIKey is BNGJVBJHGNUYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O3/c1-30(2,3)41-29(39)36-12-9-24(10-13-36)40-26-11-14-37-27(26)28(32-19-34-37)35-23-7-8-25-21(16-23)17-33-38(25)18-20-5-4-6-22(31)15-20/h4-8,11,14-17,19,24H,9-10,12-13,18H2,1-3H3,(H,32,34,35).

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]oxypiperidine-1-carboxylate?

tert-butyl 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]oxypiperidine-1-carboxylate has a molecular weight of 557.63 g/mol, XLogP of 5.79, 6 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]oxypiperidine-1-carboxylate is sourced from PubChem (CID 21049493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).