[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

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Related Compounds

5-[3-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyazetidine-1-carbonyl]-4-(2-fluoro-4-iodoanilino)-1-methylpyridin-2-one
CID 59469169
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[(dimethylamino)methyl]-3-hydroxyazetidin-1-yl]methanone;ethane
CID 143442411
[3-[(butan-2-ylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
CID 143702293
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]methanone
CID 143702091
[3-[(tert-butylamino)methyl]-3-hydroxyazetidin-1-yl]-[4-(2-fluoro-4-methylanilino)thiophen-3-yl]methanone
CID 143702371
[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-[[1-(dimethylamino)propan-2-ylamino]methyl]azetidin-3-yl]oxidanium
CID 143442410
ethane;1-[4-fluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-one
CID 143702156
N-tert-butyl-N-[(1S)-1-[1-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridazine-3-carbonyl]-3-hydroxyazetidin-3-yl]ethyl]carbamate
CID 86631235
[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone;ethane
CID 143702209
N-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]ethyl]acetamide
CID 59469153
4-(2-fluoro-4-methylanilino)-1-methyl-6-oxopyridine-3-carboxamide
CID 11482748
acetic acid;6-[3-(1-aminoethyl)-3-hydroxyazetidine-1-carbonyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyridazin-3-one
CID 77218116

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).