2-[3-fluoro-4-[5-[(4-oxocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N'-(4-fluorophenyl)propanediamide

C28H23F2N5O4 — CID 69201656

About 2-[3-fluoro-4-[5-[(4-oxocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N'-(4-fluorophenyl)propanediamide

2-[3-fluoro-4-[5-[(4-oxocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N'-(4-fluorophenyl)propanediamide (PubChem CID 69201656) has the molecular formula C28H23F2N5O4 and a molecular weight of 531.52 g/mol. Its IUPAC name is 2-[3-fluoro-4-[5-[(4-oxocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N'-(4-fluorophenyl)propanediamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-[5-[(4-oxocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N'-(4-fluorophenyl)propanediamide
• PubChem CID: 69201656
• Molecular Formula: C28H23F2N5O4
• Molecular Weight: 531.52 g/mol
• Exact Mass: 531.17
• IUPAC Name: 2-[3-fluoro-4-[5-[(4-oxocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N'-(4-fluorophenyl)propanediamide
• SMILES: NC(=O)C(C(=O)Nc1ccc(F)cc1)c1ccc(Oc2ncnn3ccc(C=C4CCC(=O)CC4)c23)c(F)c1
• InChI: InChI=1S/C28H23F2N5O4/c29-19-4-6-20(7-5-19)34-27(38)24(26(31)37)17-3-10-23(22(30)14-17)39-28-25-18(11-12-35(25)33-15-32-28)13-16-1-8-21(36)9-2-16/h3-7,10-15,24H,1-2,8-9H2,(H2,31,37)(H,34,38)
• InChIKey: PMLVSGREUQMBHG-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 128.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.52
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[5-[(4-oxocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N'-(4-fluorophenyl)propanediamide?

The IUPAC name of 2-[3-fluoro-4-[5-[(4-oxocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N'-(4-fluorophenyl)propanediamide (CID 69201656) is 2-[3-fluoro-4-[5-[(4-oxocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N'-(4-fluorophenyl)propanediamide.

What is the SMILES notation for 2-[3-fluoro-4-[5-[(4-oxocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N'-(4-fluorophenyl)propanediamide?

The canonical SMILES for 2-[3-fluoro-4-[5-[(4-oxocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N'-(4-fluorophenyl)propanediamide is NC(=O)C(C(=O)Nc1ccc(F)cc1)c1ccc(Oc2ncnn3ccc(C=C4CCC(=O)CC4)c23)c(F)c1.

What is the InChIKey of 2-[3-fluoro-4-[5-[(4-oxocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N'-(4-fluorophenyl)propanediamide?

The InChIKey is PMLVSGREUQMBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N5O4/c29-19-4-6-20(7-5-19)34-27(38)24(26(31)37)17-3-10-23(22(30)14-17)39-28-25-18(11-12-35(25)33-15-32-28)13-16-1-8-21(36)9-2-16/h3-7,10-15,24H,1-2,8-9H2,(H2,31,37)(H,34,38).

What are the key properties of 2-[3-fluoro-4-[5-[(4-oxocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N'-(4-fluorophenyl)propanediamide?

2-[3-fluoro-4-[5-[(4-oxocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N'-(4-fluorophenyl)propanediamide has a molecular weight of 531.52 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-[5-[(4-oxocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N'-(4-fluorophenyl)propanediamide is sourced from PubChem (CID 69201656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).