N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[4-(2-methoxyethylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C29H33FN8O — CID 10196264

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

N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[4-(2-methoxyethylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 10196264) has the molecular formula C29H33FN8O and a molecular weight of 528.64 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[4-(2-methoxyethylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[4-(2-methoxyethylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 10196264
• Molecular Formula: C29H33FN8O
• Molecular Weight: 528.64 g/mol
• Exact Mass: 528.28
• IUPAC Name: N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[4-(2-methoxyethylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: COCCNC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1
• InChI: InChI=1S/C29H33FN8O/c1-39-14-10-31-25-8-11-36(12-9-25)19-22-7-13-37-28(22)29(32-20-34-37)35-26-5-6-27-23(16-26)17-33-38(27)18-21-3-2-4-24(30)15-21/h2-7,13,15-17,20,25,31H,8-12,14,18-19H2,1H3,(H,32,34,35)
• InChIKey: CZPOXNXKUCMLFZ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 84.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.64
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[4-(2-methoxyethylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 10196264) is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[4-(2-methoxyethylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

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

The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[4-(2-methoxyethylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is COCCNC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1.

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

The InChIKey is CZPOXNXKUCMLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O/c1-39-14-10-31-25-8-11-36(12-9-25)19-22-7-13-37-28(22)29(32-20-34-37)35-26-5-6-27-23(16-26)17-33-38(27)18-21-3-2-4-24(30)15-21/h2-7,13,15-17,20,25,31H,8-12,14,18-19H2,1H3,(H,32,34,35).

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

N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[4-(2-methoxyethylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 528.64 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[4-(2-methoxyethylamino)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 10196264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).