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

C26H25Cl2N5O2 — CID 118698050

IUPAC2-(2,4-dichlorophenyl)-N-[1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide
SMILESCC(C)(O)c1ccc(-c2cc3c(N4CC(NC(=O)Cc5ccc(Cl)cc5Cl)C4)ncnn3c2)cc1
InChIInChI=1S/C26H25Cl2N5O2/c1-26(2,35)19-6-3-16(4-7-19)18-9-23-25(29-15-30-33(23)12-18)32-13-21(14-32)31-24(34)10-17-5-8-20(27)11-22(17)28/h3-9,11-12,15,21,35H,10,13-14H2,1-2H3,(H,31,34)
InChIKeyWMDHHZNBEXQUIR-UHFFFAOYSA-N
MW510.43 g/mol
LogP4.48
Rot. Bonds6

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

2-(2,4-dichlorophenyl)-N-[1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide (PubChem CID 118698050) has the molecular formula C26H25Cl2N5O2 and a molecular weight of 510.43 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-N-[1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-N-[1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide
PubChem CID118698050
Molecular FormulaC26H25Cl2N5O2
Molecular Weight510.43 g/mol
Exact Mass509.14
IUPAC Name2-(2,4-dichlorophenyl)-N-[1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide
SMILESCC(C)(O)c1ccc(-c2cc3c(N4CC(NC(=O)Cc5ccc(Cl)cc5Cl)C4)ncnn3c2)cc1
InChIInChI=1S/C26H25Cl2N5O2/c1-26(2,35)19-6-3-16(4-7-19)18-9-23-25(29-15-30-33(23)12-18)32-13-21(14-32)31-24(34)10-17-5-8-20(27)11-22(17)28/h3-9,11-12,15,21,35H,10,13-14H2,1-2H3,(H,31,34)
InChIKeyWMDHHZNBEXQUIR-UHFFFAOYSA-N
XLogP4.48
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.43
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(2,4-dichlorophenyl)-N-[1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-N-[1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide?
The IUPAC name of 2-(2,4-dichlorophenyl)-N-[1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide (CID 118698050) is 2-(2,4-dichlorophenyl)-N-[1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-N-[1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide?
The canonical SMILES for 2-(2,4-dichlorophenyl)-N-[1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide is CC(C)(O)c1ccc(-c2cc3c(N4CC(NC(=O)Cc5ccc(Cl)cc5Cl)C4)ncnn3c2)cc1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-N-[1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide?
The InChIKey is WMDHHZNBEXQUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O2/c1-26(2,35)19-6-3-16(4-7-19)18-9-23-25(29-15-30-33(23)12-18)32-13-21(14-32)31-24(34)10-17-5-8-20(27)11-22(17)28/h3-9,11-12,15,21,35H,10,13-14H2,1-2H3,(H,31,34).
What are the key properties of 2-(2,4-dichlorophenyl)-N-[1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide?
2-(2,4-dichlorophenyl)-N-[1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide has a molecular weight of 510.43 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-N-[1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide is sourced from PubChem (CID 118698050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).