N-[4-fluoro-3-[2-[(1-propylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide

C21H20FN7O2 — CID 135329622

IUPACN-[4-fluoro-3-[2-[(1-propylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(Oc2nc(Nc3cnn(CCC)c3)nn3cccc23)c1
InChIInChI=1S/C21H20FN7O2/c1-3-9-28-13-15(12-23-28)25-21-26-20(17-6-5-10-29(17)27-21)31-18-11-14(7-8-16(18)22)24-19(30)4-2/h4-8,10-13H,2-3,9H2,1H3,(H,24,30)(H,25,27)
InChIKeyVYTNFHRZNNJISY-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.14
Rot. Bonds8

About N-[4-fluoro-3-[2-[(1-propylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide

N-[4-fluoro-3-[2-[(1-propylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 135329622) has the molecular formula C21H20FN7O2 and a molecular weight of 421.44 g/mol. Its IUPAC name is N-[4-fluoro-3-[2-[(1-propylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[2-[(1-propylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID135329622
Molecular FormulaC21H20FN7O2
Molecular Weight421.44 g/mol
Exact Mass421.17
IUPAC NameN-[4-fluoro-3-[2-[(1-propylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(Oc2nc(Nc3cnn(CCC)c3)nn3cccc23)c1
InChIInChI=1S/C21H20FN7O2/c1-3-9-28-13-15(12-23-28)25-21-26-20(17-6-5-10-29(17)27-21)31-18-11-14(7-8-16(18)22)24-19(30)4-2/h4-8,10-13H,2-3,9H2,1H3,(H,24,30)(H,25,27)
InChIKeyVYTNFHRZNNJISY-UHFFFAOYSA-N
XLogP4.14
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-fluoro-3-[2-[(1-propylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[2-[(1-propylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[4-fluoro-3-[2-[(1-propylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide (CID 135329622) is N-[4-fluoro-3-[2-[(1-propylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-fluoro-3-[2-[(1-propylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[4-fluoro-3-[2-[(1-propylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(Oc2nc(Nc3cnn(CCC)c3)nn3cccc23)c1.
What is the InChIKey of N-[4-fluoro-3-[2-[(1-propylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is VYTNFHRZNNJISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O2/c1-3-9-28-13-15(12-23-28)25-21-26-20(17-6-5-10-29(17)27-21)31-18-11-14(7-8-16(18)22)24-19(30)4-2/h4-8,10-13H,2-3,9H2,1H3,(H,24,30)(H,25,27).
What are the key properties of N-[4-fluoro-3-[2-[(1-propylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide?
N-[4-fluoro-3-[2-[(1-propylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 421.44 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[2-[(1-propylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 135329622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).