N-[[4-[5-[(4-aminocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

C28H26F2N6O3 — CID 11504713

IUPACN-[[4-[5-[(4-aminocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESNC1CCC(=Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1
InChIInChI=1S/C28H26F2N6O3/c29-20-5-1-18(2-6-20)14-25(37)35-28(38)34-22-9-10-24(23(30)15-22)39-27-26-19(11-12-36(26)33-16-32-27)13-17-3-7-21(31)8-4-17/h1-2,5-6,9-13,15-16,21H,3-4,7-8,14,31H2,(H2,34,35,37,38)/b17-13-
InChIKeyRZBUEYNQBUDJSK-LGMDPLHJSA-N
MW532.55 g/mol
LogP4.98
Rot. Bonds6

About N-[[4-[5-[(4-aminocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

N-[[4-[5-[(4-aminocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (PubChem CID 11504713) has the molecular formula C28H26F2N6O3 and a molecular weight of 532.55 g/mol. Its IUPAC name is N-[[4-[5-[(4-aminocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[4-[5-[(4-aminocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
PubChem CID11504713
Molecular FormulaC28H26F2N6O3
Molecular Weight532.55 g/mol
Exact Mass532.20
IUPAC NameN-[[4-[5-[(4-aminocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESNC1CCC(=Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1
InChIInChI=1S/C28H26F2N6O3/c29-20-5-1-18(2-6-20)14-25(37)35-28(38)34-22-9-10-24(23(30)15-22)39-27-26-19(11-12-36(26)33-16-32-27)13-17-3-7-21(31)8-4-17/h1-2,5-6,9-13,15-16,21H,3-4,7-8,14,31H2,(H2,34,35,37,38)/b17-13-
InChIKeyRZBUEYNQBUDJSK-LGMDPLHJSA-N
XLogP4.98
TPSA123.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[4-[5-[(4-aminocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[(4-aminocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[[4-[5-[(4-aminocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (CID 11504713) is N-[[4-[5-[(4-aminocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[[4-[5-[(4-aminocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[[4-[5-[(4-aminocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is NC1CCC(=Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1.
What is the InChIKey of N-[[4-[5-[(4-aminocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is RZBUEYNQBUDJSK-LGMDPLHJSA-N. The full InChI is InChI=1S/C28H26F2N6O3/c29-20-5-1-18(2-6-20)14-25(37)35-28(38)34-22-9-10-24(23(30)15-22)39-27-26-19(11-12-36(26)33-16-32-27)13-17-3-7-21(31)8-4-17/h1-2,5-6,9-13,15-16,21H,3-4,7-8,14,31H2,(H2,34,35,37,38)/b17-13-.
What are the key properties of N-[[4-[5-[(4-aminocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
N-[[4-[5-[(4-aminocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 532.55 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-[(4-aminocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 11504713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).