4-[5-(5-aminopent-3-ynyl)-2-fluorophenoxy]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

C22H20F3N7O — CID 175761069

IUPAC4-[5-(5-aminopent-3-ynyl)-2-fluorophenoxy]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESNCC#CCCc1ccc(F)c(Oc2nc(Nc3cnn(CC(F)F)c3)nn3cccc23)c1
InChIInChI=1S/C22H20F3N7O/c23-17-8-7-15(5-2-1-3-9-26)11-19(17)33-21-18-6-4-10-32(18)30-22(29-21)28-16-12-27-31(13-16)14-20(24)25/h4,6-8,10-13,20H,2,5,9,14,26H2,(H,28,30)
InChIKeyTYTOZYBWNSVTAN-UHFFFAOYSA-N
MW455.44 g/mol
LogP3.76
Rot. Bonds8

About 4-[5-(5-aminopent-3-ynyl)-2-fluorophenoxy]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

4-[5-(5-aminopent-3-ynyl)-2-fluorophenoxy]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 175761069) has the molecular formula C22H20F3N7O and a molecular weight of 455.44 g/mol. Its IUPAC name is 4-[5-(5-aminopent-3-ynyl)-2-fluorophenoxy]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name4-[5-(5-aminopent-3-ynyl)-2-fluorophenoxy]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID175761069
Molecular FormulaC22H20F3N7O
Molecular Weight455.44 g/mol
Exact Mass455.17
IUPAC Name4-[5-(5-aminopent-3-ynyl)-2-fluorophenoxy]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESNCC#CCCc1ccc(F)c(Oc2nc(Nc3cnn(CC(F)F)c3)nn3cccc23)c1
InChIInChI=1S/C22H20F3N7O/c23-17-8-7-15(5-2-1-3-9-26)11-19(17)33-21-18-6-4-10-32(18)30-22(29-21)28-16-12-27-31(13-16)14-20(24)25/h4,6-8,10-13,20H,2,5,9,14,26H2,(H,28,30)
InChIKeyTYTOZYBWNSVTAN-UHFFFAOYSA-N
XLogP3.76
TPSA95.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-aminopent-3-ynyl)-2-fluorophenoxy]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 4-[5-(5-aminopent-3-ynyl)-2-fluorophenoxy]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 175761069) is 4-[5-(5-aminopent-3-ynyl)-2-fluorophenoxy]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 4-[5-(5-aminopent-3-ynyl)-2-fluorophenoxy]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 4-[5-(5-aminopent-3-ynyl)-2-fluorophenoxy]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is NCC#CCCc1ccc(F)c(Oc2nc(Nc3cnn(CC(F)F)c3)nn3cccc23)c1.
What is the InChIKey of 4-[5-(5-aminopent-3-ynyl)-2-fluorophenoxy]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is TYTOZYBWNSVTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O/c23-17-8-7-15(5-2-1-3-9-26)11-19(17)33-21-18-6-4-10-32(18)30-22(29-21)28-16-12-27-31(13-16)14-20(24)25/h4,6-8,10-13,20H,2,5,9,14,26H2,(H,28,30).
What are the key properties of 4-[5-(5-aminopent-3-ynyl)-2-fluorophenoxy]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
4-[5-(5-aminopent-3-ynyl)-2-fluorophenoxy]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 455.44 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-aminopent-3-ynyl)-2-fluorophenoxy]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 175761069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).