[1-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-1-ium-4-yl]azanium

C27H29F2N7O3+2 — CID 44629661

About [1-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-1-ium-4-yl]azanium

[1-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-1-ium-4-yl]azanium (PubChem CID 44629661) has the molecular formula C27H29F2N7O3+2 and a molecular weight of 537.57 g/mol. Its IUPAC name is [1-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-1-ium-4-yl]azanium.

Molecular Properties

• Compound Name: [1-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-1-ium-4-yl]azanium
• PubChem CID: 44629661
• Molecular Formula: C27H29F2N7O3+2
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.23
• IUPAC Name: [1-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-1-ium-4-yl]azanium
• SMILES: [NH3+]C1CC[NH+](Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1
• InChI: InChI=1S/C27H27F2N7O3/c28-19-3-1-17(2-4-19)13-24(37)34-27(38)33-21-5-6-23(22(29)14-21)39-26-25-18(7-12-36(25)32-16-31-26)15-35-10-8-20(30)9-11-35/h1-7,12,14,16,20H,8-11,13,15,30H2,(H2,33,34,37,38)/p+2
• InChIKey: YQQFRBUHZZNTGY-UHFFFAOYSA-P
• XLogP: 1.48
• TPSA: 129.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-1-ium-4-yl]azanium?

The IUPAC name of [1-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-1-ium-4-yl]azanium (CID 44629661) is [1-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-1-ium-4-yl]azanium.

What is the SMILES notation for [1-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-1-ium-4-yl]azanium?

The canonical SMILES for [1-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-1-ium-4-yl]azanium is [NH3+]C1CC[NH+](Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1.

What is the InChIKey of [1-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-1-ium-4-yl]azanium?

The InChIKey is YQQFRBUHZZNTGY-UHFFFAOYSA-P. The full InChI is InChI=1S/C27H27F2N7O3/c28-19-3-1-17(2-4-19)13-24(37)34-27(38)33-21-5-6-23(22(29)14-21)39-26-25-18(7-12-36(25)32-16-31-26)15-35-10-8-20(30)9-11-35/h1-7,12,14,16,20H,8-11,13,15,30H2,(H2,33,34,37,38)/p+2.

What are the key properties of [1-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-1-ium-4-yl]azanium?

[1-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-1-ium-4-yl]azanium has a molecular weight of 537.57 g/mol, XLogP of 1.48, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-1-ium-4-yl]azanium is sourced from PubChem (CID 44629661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).