N-[3-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-4-fluorophenyl]prop-2-enamide

C20H18FN7O2 — CID 135329588

IUPACN-[3-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-4-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(Oc2nc(Nc3cnn(CC)c3)nn3cccc23)c1
InChIInChI=1S/C20H18FN7O2/c1-3-18(29)23-13-7-8-15(21)17(10-13)30-19-16-6-5-9-28(16)26-20(25-19)24-14-11-22-27(4-2)12-14/h3,5-12H,1,4H2,2H3,(H,23,29)(H,24,26)
InChIKeyQDNCZISUJLOWKD-UHFFFAOYSA-N
MW407.41 g/mol
LogP3.75
Rot. Bonds7

About N-[3-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-4-fluorophenyl]prop-2-enamide

N-[3-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-4-fluorophenyl]prop-2-enamide (PubChem CID 135329588) has the molecular formula C20H18FN7O2 and a molecular weight of 407.41 g/mol. Its IUPAC name is N-[3-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-4-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-4-fluorophenyl]prop-2-enamide
PubChem CID135329588
Molecular FormulaC20H18FN7O2
Molecular Weight407.41 g/mol
Exact Mass407.15
IUPAC NameN-[3-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-4-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(Oc2nc(Nc3cnn(CC)c3)nn3cccc23)c1
InChIInChI=1S/C20H18FN7O2/c1-3-18(29)23-13-7-8-15(21)17(10-13)30-19-16-6-5-9-28(16)26-20(25-19)24-14-11-22-27(4-2)12-14/h3,5-12H,1,4H2,2H3,(H,23,29)(H,24,26)
InChIKeyQDNCZISUJLOWKD-UHFFFAOYSA-N
XLogP3.75
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[3-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-4-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-4-fluorophenyl]prop-2-enamide (CID 135329588) is N-[3-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-4-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-4-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-4-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(Oc2nc(Nc3cnn(CC)c3)nn3cccc23)c1.
What is the InChIKey of N-[3-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-4-fluorophenyl]prop-2-enamide?
The InChIKey is QDNCZISUJLOWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O2/c1-3-18(29)23-13-7-8-15(21)17(10-13)30-19-16-6-5-9-28(16)26-20(25-19)24-14-11-22-27(4-2)12-14/h3,5-12H,1,4H2,2H3,(H,23,29)(H,24,26).
What are the key properties of N-[3-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-4-fluorophenyl]prop-2-enamide?
N-[3-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-4-fluorophenyl]prop-2-enamide has a molecular weight of 407.41 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(1-ethylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-4-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 135329588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).