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

C20H16F3N7O2 — CID 154699281

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

N-[3-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-4-fluorophenyl]prop-2-enamide (PubChem CID 154699281) has the molecular formula C20H16F3N7O2 and a molecular weight of 443.39 g/mol. Its IUPAC name is N-[3-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-4-fluorophenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-4-fluorophenyl]prop-2-enamide
• PubChem CID: 154699281
• Molecular Formula: C20H16F3N7O2
• Molecular Weight: 443.39 g/mol
• Exact Mass: 443.13
• IUPAC Name: N-[3-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-4-fluorophenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(F)c(Oc2nc(Nc3cnn(CC(F)F)c3)nn3cccc23)c1
• InChI: InChI=1S/C20H16F3N7O2/c1-2-18(31)25-12-5-6-14(21)16(8-12)32-19-15-4-3-7-30(15)28-20(27-19)26-13-9-24-29(10-13)11-17(22)23/h2-10,17H,1,11H2,(H,25,31)(H,26,28)
• InChIKey: KIOQESKNWLSNFH-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 98.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.39
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[1-(2,2-difluoroethyl)pyrazol-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-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-4-fluorophenyl]prop-2-enamide (CID 154699281) is N-[3-[2-[[1-(2,2-difluoroethyl)pyrazol-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-(2,2-difluoroethyl)pyrazol-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-(2,2-difluoroethyl)pyrazol-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(F)F)c3)nn3cccc23)c1.

What is the InChIKey of N-[3-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-4-fluorophenyl]prop-2-enamide?

The InChIKey is KIOQESKNWLSNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7O2/c1-2-18(31)25-12-5-6-14(21)16(8-12)32-19-15-4-3-7-30(15)28-20(27-19)26-13-9-24-29(10-13)11-17(22)23/h2-10,17H,1,11H2,(H,25,31)(H,26,28).

What are the key properties of N-[3-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-4-fluorophenyl]prop-2-enamide?

N-[3-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-4-fluorophenyl]prop-2-enamide has a molecular weight of 443.39 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-4-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 154699281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).