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

C21H20FN7O3 — CID 142429775

IUPACN-[4-fluoro-3-[2-[[1-(2-methoxyethyl)pyrazol-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(CCOC)c3)nn3cccc23)c1
InChIInChI=1S/C21H20FN7O3/c1-3-19(30)24-14-6-7-16(22)18(11-14)32-20-17-5-4-8-29(17)27-21(26-20)25-15-12-23-28(13-15)9-10-31-2/h3-8,11-13H,1,9-10H2,2H3,(H,24,30)(H,25,27)
InChIKeySJQRJPLGWDVUTO-UHFFFAOYSA-N
MW437.44 g/mol
LogP3.37
Rot. Bonds9

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

N-[4-fluoro-3-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 142429775) has the molecular formula C21H20FN7O3 and a molecular weight of 437.44 g/mol. Its IUPAC name is N-[4-fluoro-3-[2-[[1-(2-methoxyethyl)pyrazol-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-(2-methoxyethyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID142429775
Molecular FormulaC21H20FN7O3
Molecular Weight437.44 g/mol
Exact Mass437.16
IUPAC NameN-[4-fluoro-3-[2-[[1-(2-methoxyethyl)pyrazol-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(CCOC)c3)nn3cccc23)c1
InChIInChI=1S/C21H20FN7O3/c1-3-19(30)24-14-6-7-16(22)18(11-14)32-20-17-5-4-8-29(17)27-21(26-20)25-15-12-23-28(13-15)9-10-31-2/h3-8,11-13H,1,9-10H2,2H3,(H,24,30)(H,25,27)
InChIKeySJQRJPLGWDVUTO-UHFFFAOYSA-N
XLogP3.37
TPSA107.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[2-[[1-(2-methoxyethyl)pyrazol-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-(2-methoxyethyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide (CID 142429775) is N-[4-fluoro-3-[2-[[1-(2-methoxyethyl)pyrazol-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-(2-methoxyethyl)pyrazol-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-(2-methoxyethyl)pyrazol-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(CCOC)c3)nn3cccc23)c1.
What is the InChIKey of N-[4-fluoro-3-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is SJQRJPLGWDVUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O3/c1-3-19(30)24-14-6-7-16(22)18(11-14)32-20-17-5-4-8-29(17)27-21(26-20)25-15-12-23-28(13-15)9-10-31-2/h3-8,11-13H,1,9-10H2,2H3,(H,24,30)(H,25,27).
What are the key properties of N-[4-fluoro-3-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide?
N-[4-fluoro-3-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 437.44 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 142429775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).