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

C31H35FN8O2 — CID 67412000

About tert-butyl 4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]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]methylamino]piperidine-1-carboxylate (PubChem CID 67412000) has the molecular formula C31H35FN8O2 and a molecular weight of 570.67 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]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]methylamino]piperidine-1-carboxylate
• PubChem CID: 67412000
• Molecular Formula: C31H35FN8O2
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.29
• IUPAC Name: tert-butyl 4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(NCc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
• InChI: InChI=1S/C31H35FN8O2/c1-31(2,3)42-30(41)38-12-10-25(11-13-38)33-17-22-9-14-39-28(22)29(34-20-36-39)37-26-7-8-27-23(16-26)18-35-40(27)19-21-5-4-6-24(32)15-21/h4-9,14-16,18,20,25,33H,10-13,17,19H2,1-3H3,(H,34,36,37)
• InChIKey: RMNUNUJKSUYMER-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 101.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
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]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]methylamino]piperidine-1-carboxylate (CID 67412000) is tert-butyl 4-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]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]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]methylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NCc2ccn3ncnc(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]methylamino]piperidine-1-carboxylate?

The InChIKey is RMNUNUJKSUYMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN8O2/c1-31(2,3)42-30(41)38-12-10-25(11-13-38)33-17-22-9-14-39-28(22)29(34-20-36-39)37-26-7-8-27-23(16-26)18-35-40(27)19-21-5-4-6-24(32)15-21/h4-9,14-16,18,20,25,33H,10-13,17,19H2,1-3H3,(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]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]methylamino]piperidine-1-carboxylate has a molecular weight of 570.67 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 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]methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 67412000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).