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

C21H20FN7O2 — CID 135329623

IUPACN-[4-fluoro-3-[2-[(1-propan-2-ylpyrazol-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(C(C)C)c3)nn3cccc23)c1
InChIInChI=1S/C21H20FN7O2/c1-4-19(30)24-14-7-8-16(22)18(10-14)31-20-17-6-5-9-28(17)27-21(26-20)25-15-11-23-29(12-15)13(2)3/h4-13H,1H2,2-3H3,(H,24,30)(H,25,27)
InChIKeyYXUPPZFNFDNYCC-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.31
Rot. Bonds7

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

N-[4-fluoro-3-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 135329623) has the molecular formula C21H20FN7O2 and a molecular weight of 421.44 g/mol. Its IUPAC name is N-[4-fluoro-3-[2-[(1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID135329623
Molecular FormulaC21H20FN7O2
Molecular Weight421.44 g/mol
Exact Mass421.17
IUPAC NameN-[4-fluoro-3-[2-[(1-propan-2-ylpyrazol-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(C(C)C)c3)nn3cccc23)c1
InChIInChI=1S/C21H20FN7O2/c1-4-19(30)24-14-7-8-16(22)18(10-14)31-20-17-6-5-9-28(17)27-21(26-20)25-15-11-23-29(12-15)13(2)3/h4-13H,1H2,2-3H3,(H,24,30)(H,25,27)
InChIKeyYXUPPZFNFDNYCC-UHFFFAOYSA-N
XLogP4.31
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.31
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-propan-2-ylpyrazol-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-propan-2-ylpyrazol-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-propan-2-ylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide (CID 135329623) is N-[4-fluoro-3-[2-[(1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-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-propan-2-ylpyrazol-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(C(C)C)c3)nn3cccc23)c1.
What is the InChIKey of N-[4-fluoro-3-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is YXUPPZFNFDNYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O2/c1-4-19(30)24-14-7-8-16(22)18(10-14)31-20-17-6-5-9-28(17)27-21(26-20)25-15-11-23-29(12-15)13(2)3/h4-13H,1H2,2-3H3,(H,24,30)(H,25,27).
What are the key properties of N-[4-fluoro-3-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide?
N-[4-fluoro-3-[2-[(1-propan-2-ylpyrazol-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 4.31, 7 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-propan-2-ylpyrazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 135329623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).