[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]methanone

C22H24F3N3O2 — CID 143702091

IUPAC[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]methanone
SMILESCc1ccc(Nc2c(C(=O)N3CC(O)(C4CCCN4C)C3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C22H24F3N3O2/c1-13-5-8-17(16(24)10-13)26-20-14(6-7-15(23)19(20)25)21(29)28-11-22(30,12-28)18-4-3-9-27(18)2/h5-8,10,18,26,30H,3-4,9,11-12H2,1-2H3
InChIKeyTZSCBFUKTUBJCK-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.44
Rot. Bonds4

About [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]methanone

[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]methanone (PubChem CID 143702091) has the molecular formula C22H24F3N3O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]methanone
PubChem CID143702091
Molecular FormulaC22H24F3N3O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC Name[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]methanone
SMILESCc1ccc(Nc2c(C(=O)N3CC(O)(C4CCCN4C)C3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C22H24F3N3O2/c1-13-5-8-17(16(24)10-13)26-20-14(6-7-15(23)19(20)25)21(29)28-11-22(30,12-28)18-4-3-9-27(18)2/h5-8,10,18,26,30H,3-4,9,11-12H2,1-2H3
InChIKeyTZSCBFUKTUBJCK-UHFFFAOYSA-N
XLogP3.44
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(1-methylpiperidin-2-yl)azetidin-1-yl]methanone
CID 123276242
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-hydroxy-3-piperazin-2-ylazetidin-1-yl)methanone
CID 138643072
[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-[(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-[(5-pyrrolidin-1-ylpentylamino)methyl]azetidin-1-yl]methanone;ethane
CID 143442384
[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-hydroxy-3-[(3-methylsulfanylpropylamino)methyl]azetidin-1-yl]methanone
CID 143702229
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(3,3,3-trifluoropropylamino)methyl]azetidin-1-yl]methanone
CID 123844357
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(3-methylsulfanylpropylamino)methyl]azetidin-1-yl]methanone;ethane
CID 143702228

Frequently Asked Questions

What is the IUPAC name of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]methanone?
The IUPAC name of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]methanone (CID 143702091) is [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]methanone.
What is the SMILES notation for [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]methanone?
The canonical SMILES for [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]methanone is Cc1ccc(Nc2c(C(=O)N3CC(O)(C4CCCN4C)C3)ccc(F)c2F)c(F)c1.
What is the InChIKey of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]methanone?
The InChIKey is TZSCBFUKTUBJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O2/c1-13-5-8-17(16(24)10-13)26-20-14(6-7-15(23)19(20)25)21(29)28-11-22(30,12-28)18-4-3-9-27(18)2/h5-8,10,18,26,30H,3-4,9,11-12H2,1-2H3.
What are the key properties of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]methanone?
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]methanone has a molecular weight of 419.45 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]methanone is sourced from PubChem (CID 143702091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).