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

C23H22FN7O3 — CID 142429756

IUPACN-[4-fluoro-3-[2-[[1-(oxan-4-yl)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(C4CCOCC4)c3)nn3cccc23)c1
InChIInChI=1S/C23H22FN7O3/c1-2-21(32)26-15-5-6-18(24)20(12-15)34-22-19-4-3-9-30(19)29-23(28-22)27-16-13-25-31(14-16)17-7-10-33-11-8-17/h2-6,9,12-14,17H,1,7-8,10-11H2,(H,26,32)(H,27,29)
InChIKeyGEGAVKHDOZWMBJ-UHFFFAOYSA-N
MW463.47 g/mol
LogP4.08
Rot. Bonds7

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

N-[4-fluoro-3-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 142429756) has the molecular formula C23H22FN7O3 and a molecular weight of 463.47 g/mol. Its IUPAC name is N-[4-fluoro-3-[2-[[1-(oxan-4-yl)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-(oxan-4-yl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID142429756
Molecular FormulaC23H22FN7O3
Molecular Weight463.47 g/mol
Exact Mass463.18
IUPAC NameN-[4-fluoro-3-[2-[[1-(oxan-4-yl)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(C4CCOCC4)c3)nn3cccc23)c1
InChIInChI=1S/C23H22FN7O3/c1-2-21(32)26-15-5-6-18(24)20(12-15)34-22-19-4-3-9-30(19)29-23(28-22)27-16-13-25-31(14-16)17-7-10-33-11-8-17/h2-6,9,12-14,17H,1,7-8,10-11H2,(H,26,32)(H,27,29)
InChIKeyGEGAVKHDOZWMBJ-UHFFFAOYSA-N
XLogP4.08
TPSA107.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 54.08
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-(oxan-4-yl)pyrazol-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-(oxan-4-yl)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-(oxan-4-yl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide (CID 142429756) is N-[4-fluoro-3-[2-[[1-(oxan-4-yl)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-(oxan-4-yl)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-(oxan-4-yl)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(C4CCOCC4)c3)nn3cccc23)c1.
What is the InChIKey of N-[4-fluoro-3-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is GEGAVKHDOZWMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O3/c1-2-21(32)26-15-5-6-18(24)20(12-15)34-22-19-4-3-9-30(19)29-23(28-22)27-16-13-25-31(14-16)17-7-10-33-11-8-17/h2-6,9,12-14,17H,1,7-8,10-11H2,(H,26,32)(H,27,29).
What are the key properties of N-[4-fluoro-3-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide?
N-[4-fluoro-3-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 463.47 g/mol, XLogP of 4.08, 7 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-(oxan-4-yl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 142429756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).