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

C26H26FN7O — CID 90766765

IUPACN-[1-[(3-fluorophenyl)methyl]indazol-3-yl]-5-(piperidin-4-yloxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESFc1cccc(Cn2nc(Nc3ncnn4ccc(COC5CCNCC5)c34)c3ccccc32)c1
InChIInChI=1S/C26H26FN7O/c27-20-5-3-4-18(14-20)15-34-23-7-2-1-6-22(23)25(32-34)31-26-24-19(10-13-33(24)30-17-29-26)16-35-21-8-11-28-12-9-21/h1-7,10,13-14,17,21,28H,8-9,11-12,15-16H2,(H,29,30,31,32)
InChIKeyJCQXNAJLUWDLMN-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.28
Rot. Bonds7

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

N-[1-[(3-fluorophenyl)methyl]indazol-3-yl]-5-(piperidin-4-yloxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 90766765) has the molecular formula C26H26FN7O and a molecular weight of 471.54 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]indazol-3-yl]-5-(piperidin-4-yloxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-[1-[(3-fluorophenyl)methyl]indazol-3-yl]-5-(piperidin-4-yloxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID90766765
Molecular FormulaC26H26FN7O
Molecular Weight471.54 g/mol
Exact Mass471.22
IUPAC NameN-[1-[(3-fluorophenyl)methyl]indazol-3-yl]-5-(piperidin-4-yloxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESFc1cccc(Cn2nc(Nc3ncnn4ccc(COC5CCNCC5)c34)c3ccccc32)c1
InChIInChI=1S/C26H26FN7O/c27-20-5-3-4-18(14-20)15-34-23-7-2-1-6-22(23)25(32-34)31-26-24-19(10-13-33(24)30-17-29-26)16-35-21-8-11-28-12-9-21/h1-7,10,13-14,17,21,28H,8-9,11-12,15-16H2,(H,29,30,31,32)
InChIKeyJCQXNAJLUWDLMN-UHFFFAOYSA-N
XLogP4.28
TPSA81.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-3-yl]-5-(piperidin-4-yloxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-3-yl]-5-(piperidin-4-yloxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 90766765) is N-[1-[(3-fluorophenyl)methyl]indazol-3-yl]-5-(piperidin-4-yloxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-[1-[(3-fluorophenyl)methyl]indazol-3-yl]-5-(piperidin-4-yloxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]indazol-3-yl]-5-(piperidin-4-yloxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Fc1cccc(Cn2nc(Nc3ncnn4ccc(COC5CCNCC5)c34)c3ccccc32)c1.
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]indazol-3-yl]-5-(piperidin-4-yloxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is JCQXNAJLUWDLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O/c27-20-5-3-4-18(14-20)15-34-23-7-2-1-6-22(23)25(32-34)31-26-24-19(10-13-33(24)30-17-29-26)16-35-21-8-11-28-12-9-21/h1-7,10,13-14,17,21,28H,8-9,11-12,15-16H2,(H,29,30,31,32).
What are the key properties of N-[1-[(3-fluorophenyl)methyl]indazol-3-yl]-5-(piperidin-4-yloxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-[1-[(3-fluorophenyl)methyl]indazol-3-yl]-5-(piperidin-4-yloxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 471.54 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluorophenyl)methyl]indazol-3-yl]-5-(piperidin-4-yloxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 90766765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).