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

C24H24FN7O — CID 10114464

IUPAC5-(3-aminopropoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNCCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIInChI=1S/C24H24FN7O/c25-20-4-1-3-17(11-20)14-32-22-6-5-21(12-19(22)13-28-32)30-24-23-18(15-33-10-2-8-26)7-9-31(23)29-16-27-24/h1,3-7,9,11-13,16H,2,8,10,14-15,26H2,(H,27,29,30)
InChIKeyIGODIYJKZLOCRX-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.88
Rot. Bonds9

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

5-(3-aminopropoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 10114464) has the molecular formula C24H24FN7O and a molecular weight of 445.50 g/mol. Its IUPAC name is 5-(3-aminopropoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-(3-aminopropoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID10114464
Molecular FormulaC24H24FN7O
Molecular Weight445.50 g/mol
Exact Mass445.20
IUPAC Name5-(3-aminopropoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNCCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIInChI=1S/C24H24FN7O/c25-20-4-1-3-17(11-20)14-32-22-6-5-21(12-19(22)13-28-32)30-24-23-18(15-33-10-2-8-26)7-9-31(23)29-16-27-24/h1,3-7,9,11-13,16H,2,8,10,14-15,26H2,(H,27,29,30)
InChIKeyIGODIYJKZLOCRX-UHFFFAOYSA-N
XLogP3.88
TPSA95.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-(3-aminopropoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 10114464) is 5-(3-aminopropoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-(3-aminopropoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-(3-aminopropoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is NCCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12.
What is the InChIKey of 5-(3-aminopropoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is IGODIYJKZLOCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O/c25-20-4-1-3-17(11-20)14-32-22-6-5-21(12-19(22)13-28-32)30-24-23-18(15-33-10-2-8-26)7-9-31(23)29-16-27-24/h1,3-7,9,11-13,16H,2,8,10,14-15,26H2,(H,27,29,30).
What are the key properties of 5-(3-aminopropoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-(3-aminopropoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 445.50 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 10114464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).