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

C20H17FN6O2 — CID 135329590

IUPACN-[4-fluoro-3-[2-[(1-methylpyrrol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(Oc2nc(Nc3ccn(C)c3)nn3cccc23)c1
InChIInChI=1S/C20H17FN6O2/c1-3-18(28)22-13-6-7-15(21)17(11-13)29-19-16-5-4-9-27(16)25-20(24-19)23-14-8-10-26(2)12-14/h3-12H,1H2,2H3,(H,22,28)(H,23,25)
InChIKeyDEYGRFNJMKUPKQ-UHFFFAOYSA-N
MW392.39 g/mol
LogP3.87
Rot. Bonds6

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

N-[4-fluoro-3-[2-[(1-methylpyrrol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 135329590) has the molecular formula C20H17FN6O2 and a molecular weight of 392.39 g/mol. Its IUPAC name is N-[4-fluoro-3-[2-[(1-methylpyrrol-3-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-methylpyrrol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID135329590
Molecular FormulaC20H17FN6O2
Molecular Weight392.39 g/mol
Exact Mass392.14
IUPAC NameN-[4-fluoro-3-[2-[(1-methylpyrrol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(Oc2nc(Nc3ccn(C)c3)nn3cccc23)c1
InChIInChI=1S/C20H17FN6O2/c1-3-18(28)22-13-6-7-15(21)17(11-13)29-19-16-5-4-9-27(16)25-20(24-19)23-14-8-10-26(2)12-14/h3-12H,1H2,2H3,(H,22,28)(H,23,25)
InChIKeyDEYGRFNJMKUPKQ-UHFFFAOYSA-N
XLogP3.87
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[2-[(1-methylpyrrol-3-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-methylpyrrol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide (CID 135329590) is N-[4-fluoro-3-[2-[(1-methylpyrrol-3-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-methylpyrrol-3-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-methylpyrrol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(Oc2nc(Nc3ccn(C)c3)nn3cccc23)c1.
What is the InChIKey of N-[4-fluoro-3-[2-[(1-methylpyrrol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is DEYGRFNJMKUPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O2/c1-3-18(28)22-13-6-7-15(21)17(11-13)29-19-16-5-4-9-27(16)25-20(24-19)23-14-8-10-26(2)12-14/h3-12H,1H2,2H3,(H,22,28)(H,23,25).
What are the key properties of N-[4-fluoro-3-[2-[(1-methylpyrrol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide?
N-[4-fluoro-3-[2-[(1-methylpyrrol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 392.39 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[2-[(1-methylpyrrol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 135329590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).