2-(2,4-dichlorophenyl)-2-hydroxy-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide

C21H19Cl2N7O2 — CID 118698041

IUPAC2-(2,4-dichlorophenyl)-2-hydroxy-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide
SMILESCn1cc(-c2cc3c(N4CC(NC(=O)C(O)c5ccc(Cl)cc5Cl)C4)ncnn3c2)cn1
InChIInChI=1S/C21H19Cl2N7O2/c1-28-7-13(6-25-28)12-4-18-20(24-11-26-30(18)8-12)29-9-15(10-29)27-21(32)19(31)16-3-2-14(22)5-17(16)23/h2-8,11,15,19,31H,9-10H2,1H3,(H,27,32)
InChIKeyPFTRQTWJZHQQIU-UHFFFAOYSA-N
MW472.34 g/mol
LogP2.47
Rot. Bonds5

About 2-(2,4-dichlorophenyl)-2-hydroxy-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide

2-(2,4-dichlorophenyl)-2-hydroxy-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide (PubChem CID 118698041) has the molecular formula C21H19Cl2N7O2 and a molecular weight of 472.34 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-2-hydroxy-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-2-hydroxy-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide
PubChem CID118698041
Molecular FormulaC21H19Cl2N7O2
Molecular Weight472.34 g/mol
Exact Mass471.10
IUPAC Name2-(2,4-dichlorophenyl)-2-hydroxy-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide
SMILESCn1cc(-c2cc3c(N4CC(NC(=O)C(O)c5ccc(Cl)cc5Cl)C4)ncnn3c2)cn1
InChIInChI=1S/C21H19Cl2N7O2/c1-28-7-13(6-25-28)12-4-18-20(24-11-26-30(18)8-12)29-9-15(10-29)27-21(32)19(31)16-3-2-14(22)5-17(16)23/h2-8,11,15,19,31H,9-10H2,1H3,(H,27,32)
InChIKeyPFTRQTWJZHQQIU-UHFFFAOYSA-N
XLogP2.47
TPSA100.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-2-hydroxy-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide?
The IUPAC name of 2-(2,4-dichlorophenyl)-2-hydroxy-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide (CID 118698041) is 2-(2,4-dichlorophenyl)-2-hydroxy-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-2-hydroxy-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide?
The canonical SMILES for 2-(2,4-dichlorophenyl)-2-hydroxy-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide is Cn1cc(-c2cc3c(N4CC(NC(=O)C(O)c5ccc(Cl)cc5Cl)C4)ncnn3c2)cn1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-2-hydroxy-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide?
The InChIKey is PFTRQTWJZHQQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N7O2/c1-28-7-13(6-25-28)12-4-18-20(24-11-26-30(18)8-12)29-9-15(10-29)27-21(32)19(31)16-3-2-14(22)5-17(16)23/h2-8,11,15,19,31H,9-10H2,1H3,(H,27,32).
What are the key properties of 2-(2,4-dichlorophenyl)-2-hydroxy-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide?
2-(2,4-dichlorophenyl)-2-hydroxy-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide has a molecular weight of 472.34 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-2-hydroxy-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide is sourced from PubChem (CID 118698041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).