[3-[1-(dimethylamino)ethyl]-3-hydroxyazetidin-1-yl]-[6-(2-fluoro-4-methylanilino)-3-methylbenzotriazol-5-yl]methanone

C22H27FN6O2 — CID 123661416

IUPAC[3-[1-(dimethylamino)ethyl]-3-hydroxyazetidin-1-yl]-[6-(2-fluoro-4-methylanilino)-3-methylbenzotriazol-5-yl]methanone
SMILESCc1ccc(Nc2cc3nnn(C)c3cc2C(=O)N2CC(O)(C(C)N(C)C)C2)c(F)c1
InChIInChI=1S/C22H27FN6O2/c1-13-6-7-17(16(23)8-13)24-18-10-19-20(28(5)26-25-19)9-15(18)21(30)29-11-22(31,12-29)14(2)27(3)4/h6-10,14,24,31H,11-12H2,1-5H3
InChIKeyAGMFPCFWICNNHI-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.30
Rot. Bonds5

About [3-[1-(dimethylamino)ethyl]-3-hydroxyazetidin-1-yl]-[6-(2-fluoro-4-methylanilino)-3-methylbenzotriazol-5-yl]methanone

[3-[1-(dimethylamino)ethyl]-3-hydroxyazetidin-1-yl]-[6-(2-fluoro-4-methylanilino)-3-methylbenzotriazol-5-yl]methanone (PubChem CID 123661416) has the molecular formula C22H27FN6O2 and a molecular weight of 426.50 g/mol. Its IUPAC name is [3-[1-(dimethylamino)ethyl]-3-hydroxyazetidin-1-yl]-[6-(2-fluoro-4-methylanilino)-3-methylbenzotriazol-5-yl]methanone.

Molecular Properties

Compound Name[3-[1-(dimethylamino)ethyl]-3-hydroxyazetidin-1-yl]-[6-(2-fluoro-4-methylanilino)-3-methylbenzotriazol-5-yl]methanone
PubChem CID123661416
Molecular FormulaC22H27FN6O2
Molecular Weight426.50 g/mol
Exact Mass426.22
IUPAC Name[3-[1-(dimethylamino)ethyl]-3-hydroxyazetidin-1-yl]-[6-(2-fluoro-4-methylanilino)-3-methylbenzotriazol-5-yl]methanone
SMILESCc1ccc(Nc2cc3nnn(C)c3cc2C(=O)N2CC(O)(C(C)N(C)C)C2)c(F)c1
InChIInChI=1S/C22H27FN6O2/c1-13-6-7-17(16(23)8-13)24-18-10-19-20(28(5)26-25-19)9-15(18)21(30)29-11-22(31,12-29)14(2)27(3)4/h6-10,14,24,31H,11-12H2,1-5H3
InChIKeyAGMFPCFWICNNHI-UHFFFAOYSA-N
XLogP2.30
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-[1-(dimethylamino)ethyl]-3-hydroxyazetidin-1-yl]-[6-(2-fluoro-4-methylanilino)-3-methylbenzotriazol-5-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[1-(dimethylamino)ethyl]-3-hydroxyazetidin-1-yl]-[6-(2-fluoro-4-methylanilino)-3-methylbenzotriazol-5-yl]methanone?
The IUPAC name of [3-[1-(dimethylamino)ethyl]-3-hydroxyazetidin-1-yl]-[6-(2-fluoro-4-methylanilino)-3-methylbenzotriazol-5-yl]methanone (CID 123661416) is [3-[1-(dimethylamino)ethyl]-3-hydroxyazetidin-1-yl]-[6-(2-fluoro-4-methylanilino)-3-methylbenzotriazol-5-yl]methanone.
What is the SMILES notation for [3-[1-(dimethylamino)ethyl]-3-hydroxyazetidin-1-yl]-[6-(2-fluoro-4-methylanilino)-3-methylbenzotriazol-5-yl]methanone?
The canonical SMILES for [3-[1-(dimethylamino)ethyl]-3-hydroxyazetidin-1-yl]-[6-(2-fluoro-4-methylanilino)-3-methylbenzotriazol-5-yl]methanone is Cc1ccc(Nc2cc3nnn(C)c3cc2C(=O)N2CC(O)(C(C)N(C)C)C2)c(F)c1.
What is the InChIKey of [3-[1-(dimethylamino)ethyl]-3-hydroxyazetidin-1-yl]-[6-(2-fluoro-4-methylanilino)-3-methylbenzotriazol-5-yl]methanone?
The InChIKey is AGMFPCFWICNNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O2/c1-13-6-7-17(16(23)8-13)24-18-10-19-20(28(5)26-25-19)9-15(18)21(30)29-11-22(31,12-29)14(2)27(3)4/h6-10,14,24,31H,11-12H2,1-5H3.
What are the key properties of [3-[1-(dimethylamino)ethyl]-3-hydroxyazetidin-1-yl]-[6-(2-fluoro-4-methylanilino)-3-methylbenzotriazol-5-yl]methanone?
[3-[1-(dimethylamino)ethyl]-3-hydroxyazetidin-1-yl]-[6-(2-fluoro-4-methylanilino)-3-methylbenzotriazol-5-yl]methanone has a molecular weight of 426.50 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(dimethylamino)ethyl]-3-hydroxyazetidin-1-yl]-[6-(2-fluoro-4-methylanilino)-3-methylbenzotriazol-5-yl]methanone is sourced from PubChem (CID 123661416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).