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

C26H25F2N7O3 — CID 21081514

IUPACN-[[4-[5-[[3-(aminomethyl)azetidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESNCC1CN(Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)C1
InChIInChI=1S/C26H25F2N7O3/c27-19-3-1-16(2-4-19)9-23(36)33-26(37)32-20-5-6-22(21(28)10-20)38-25-24-18(7-8-35(24)31-15-30-25)14-34-12-17(11-29)13-34/h1-8,10,15,17H,9,11-14,29H2,(H2,32,33,36,37)
InChIKeyFIGRHFKKEQZCFS-UHFFFAOYSA-N
MW521.53 g/mol
LogP3.08
Rot. Bonds8

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

N-[[4-[5-[[3-(aminomethyl)azetidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (PubChem CID 21081514) has the molecular formula C26H25F2N7O3 and a molecular weight of 521.53 g/mol. Its IUPAC name is N-[[4-[5-[[3-(aminomethyl)azetidin-1-yl]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-[[3-(aminomethyl)azetidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
PubChem CID21081514
Molecular FormulaC26H25F2N7O3
Molecular Weight521.53 g/mol
Exact Mass521.20
IUPAC NameN-[[4-[5-[[3-(aminomethyl)azetidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESNCC1CN(Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)C1
InChIInChI=1S/C26H25F2N7O3/c27-19-3-1-16(2-4-19)9-23(36)33-26(37)32-20-5-6-22(21(28)10-20)38-25-24-18(7-8-35(24)31-15-30-25)14-34-12-17(11-29)13-34/h1-8,10,15,17H,9,11-14,29H2,(H2,32,33,36,37)
InChIKeyFIGRHFKKEQZCFS-UHFFFAOYSA-N
XLogP3.08
TPSA126.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.53
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[4-[5-[[3-(aminomethyl)azetidin-1-yl]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-[[3-(aminomethyl)azetidin-1-yl]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-[[3-(aminomethyl)azetidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (CID 21081514) is N-[[4-[5-[[3-(aminomethyl)azetidin-1-yl]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-[[3-(aminomethyl)azetidin-1-yl]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-[[3-(aminomethyl)azetidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is NCC1CN(Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)C1.
What is the InChIKey of N-[[4-[5-[[3-(aminomethyl)azetidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is FIGRHFKKEQZCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N7O3/c27-19-3-1-16(2-4-19)9-23(36)33-26(37)32-20-5-6-22(21(28)10-20)38-25-24-18(7-8-35(24)31-15-30-25)14-34-12-17(11-29)13-34/h1-8,10,15,17H,9,11-14,29H2,(H2,32,33,36,37).
What are the key properties of N-[[4-[5-[[3-(aminomethyl)azetidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
N-[[4-[5-[[3-(aminomethyl)azetidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 521.53 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-[[3-(aminomethyl)azetidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 21081514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).