2-[[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]amino]ethanol

C28H31FN8O — CID 10152514

About 2-[[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]amino]ethanol

2-[[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]amino]ethanol (PubChem CID 10152514) has the molecular formula C28H31FN8O and a molecular weight of 514.61 g/mol. Its IUPAC name is 2-[[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]amino]ethanol.

Molecular Properties

• Compound Name: 2-[[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]amino]ethanol
• PubChem CID: 10152514
• Molecular Formula: C28H31FN8O
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.26
• IUPAC Name: 2-[[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]amino]ethanol
• SMILES: OCCNC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
• InChI: InChI=1S/C28H31FN8O/c29-23-3-1-2-20(14-23)17-37-26-5-4-25(15-22(26)16-32-37)34-28-27-21(6-12-36(27)33-19-31-28)18-35-10-7-24(8-11-35)30-9-13-38/h1-6,12,14-16,19,24,30,38H,7-11,13,17-18H2,(H,31,33,34)
• InChIKey: YVHIBMWTWVBAAS-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 95.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]amino]ethanol?

The IUPAC name of 2-[[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]amino]ethanol (CID 10152514) is 2-[[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]amino]ethanol.

What is the SMILES notation for 2-[[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]amino]ethanol?

The canonical SMILES for 2-[[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]amino]ethanol is OCCNC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1.

What is the InChIKey of 2-[[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]amino]ethanol?

The InChIKey is YVHIBMWTWVBAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O/c29-23-3-1-2-20(14-23)17-37-26-5-4-25(15-22(26)16-32-37)34-28-27-21(6-12-36(27)33-19-31-28)18-35-10-7-24(8-11-35)30-9-13-38/h1-6,12,14-16,19,24,30,38H,7-11,13,17-18H2,(H,31,33,34).

What are the key properties of 2-[[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]amino]ethanol?

2-[[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]amino]ethanol has a molecular weight of 514.61 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]amino]ethanol is sourced from PubChem (CID 10152514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).