[3-[(butan-2-ylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone

C22H26F3N3O2 — CID 143702293

IUPAC[3-[(butan-2-ylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
SMILESCCC(C)NCC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(C)cc2F)C1
InChIInChI=1S/C22H26F3N3O2/c1-4-14(3)26-10-22(30)11-28(12-22)21(29)15-6-7-16(23)19(25)20(15)27-18-8-5-13(2)9-17(18)24/h5-9,14,26-27,30H,4,10-12H2,1-3H3
InChIKeyGOEWQXQPRPVLPQ-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.73
Rot. Bonds7

About [3-[(butan-2-ylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone

[3-[(butan-2-ylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone (PubChem CID 143702293) has the molecular formula C22H26F3N3O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is [3-[(butan-2-ylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone.

Molecular Properties

Compound Name[3-[(butan-2-ylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
PubChem CID143702293
Molecular FormulaC22H26F3N3O2
Molecular Weight421.46 g/mol
Exact Mass421.20
IUPAC Name[3-[(butan-2-ylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
SMILESCCC(C)NCC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(C)cc2F)C1
InChIInChI=1S/C22H26F3N3O2/c1-4-14(3)26-10-22(30)11-28(12-22)21(29)15-6-7-16(23)19(25)20(15)27-18-8-5-13(2)9-17(18)24/h5-9,14,26-27,30H,4,10-12H2,1-3H3
InChIKeyGOEWQXQPRPVLPQ-UHFFFAOYSA-N
XLogP3.73
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [3-[(butan-2-ylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(3,3,3-trifluoropropylamino)methyl]azetidin-1-yl]methanone
CID 123844357
[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-[[1-(dimethylamino)propan-2-ylamino]methyl]azetidin-3-yl]oxidanium
CID 143442410
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]azetidin-1-yl]methanone
CID 143702038
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(2-hydroxyanilino)methyl]azetidin-1-yl]methanone
CID 143702298
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[(dimethylamino)methyl]-3-hydroxyazetidin-1-yl]methanone;ethane
CID 143442411
[3-[(cyclooctylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
CID 143442205
[3-[(cyclohexylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
CID 123883567
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]azetidin-1-yl]methanone
CID 143442324
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(3-methylsulfanylpropylamino)methyl]azetidin-1-yl]methanone
CID 143702229
[(E)-2-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]ethenyl]-hydroxyazanium
CID 143702358
ethane;methyl 2-[[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-4-phosphanylbenzoyl]-3-hydroxyazetidin-3-yl]methylamino]propanoate
CID 143442260
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(5-pyrrolidin-1-ylpentylamino)methyl]azetidin-1-yl]methanone;ethane
CID 143442384

Frequently Asked Questions

What is the IUPAC name of [3-[(butan-2-ylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone?
The IUPAC name of [3-[(butan-2-ylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone (CID 143702293) is [3-[(butan-2-ylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone.
What is the SMILES notation for [3-[(butan-2-ylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone?
The canonical SMILES for [3-[(butan-2-ylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone is CCC(C)NCC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(C)cc2F)C1.
What is the InChIKey of [3-[(butan-2-ylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone?
The InChIKey is GOEWQXQPRPVLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O2/c1-4-14(3)26-10-22(30)11-28(12-22)21(29)15-6-7-16(23)19(25)20(15)27-18-8-5-13(2)9-17(18)24/h5-9,14,26-27,30H,4,10-12H2,1-3H3.
What are the key properties of [3-[(butan-2-ylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone?
[3-[(butan-2-ylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone has a molecular weight of 421.46 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(butan-2-ylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone is sourced from PubChem (CID 143702293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).