[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone;ethane

C22H28F3N5O2 — CID 143702209

IUPAC[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone;ethane
SMILESCC.Cc1ccc(Nc2c(C(=O)N3CC(O)(CN(N)/C=C\N)C3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C20H22F3N5O2.C2H6/c1-12-2-5-16(15(22)8-12)26-18-13(3-4-14(21)17(18)23)19(29)27-9-20(30,10-27)11-28(25)7-6-24;1-2/h2-8,26,30H,9-11,24-25H2,1H3;1-2H3/b7-6-;
InChIKeyTYXKZGXNVNTSQY-NAFXZHHSSA-N
MW451.49 g/mol
LogP2.97
Rot. Bonds6

About [3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone;ethane

[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone;ethane (PubChem CID 143702209) has the molecular formula C22H28F3N5O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is [3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone;ethane.

Molecular Properties

Compound Name[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone;ethane
PubChem CID143702209
Molecular FormulaC22H28F3N5O2
Molecular Weight451.49 g/mol
Exact Mass451.22
IUPAC Name[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone;ethane
SMILESCC.Cc1ccc(Nc2c(C(=O)N3CC(O)(CN(N)/C=C\N)C3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C20H22F3N5O2.C2H6/c1-12-2-5-16(15(22)8-12)26-18-13(3-4-14(21)17(18)23)19(29)27-9-20(30,10-27)11-28(25)7-6-24;1-2/h2-8,26,30H,9-11,24-25H2,1H3;1-2H3/b7-6-;
InChIKeyTYXKZGXNVNTSQY-NAFXZHHSSA-N
XLogP2.97
TPSA107.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[(dimethylamino)methyl]-3-hydroxyazetidin-1-yl]methanone;ethane
CID 143442411
[(E)-2-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]ethenyl]-hydroxyazanium
CID 143702358
[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-[(2-hydroxyanilino)methyl]azetidin-1-yl]methanone
CID 143702298
[3-[(cyclooctylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
CID 143442205
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(3,3,3-trifluoropropylamino)methyl]azetidin-1-yl]methanone
CID 123844357
[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-[(3-methylsulfanylpropylamino)methyl]azetidin-1-yl]methanone;ethane
CID 143702228
[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-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]azetidin-1-yl]methanone
CID 143442324
2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-1-nitroguanidine
CID 129230298
[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-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone;ethane?
The IUPAC name of [3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone;ethane (CID 143702209) is [3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone;ethane.
What is the SMILES notation for [3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone;ethane?
The canonical SMILES for [3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone;ethane is CC.Cc1ccc(Nc2c(C(=O)N3CC(O)(CN(N)/C=C\N)C3)ccc(F)c2F)c(F)c1.
What is the InChIKey of [3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone;ethane?
The InChIKey is TYXKZGXNVNTSQY-NAFXZHHSSA-N. The full InChI is InChI=1S/C20H22F3N5O2.C2H6/c1-12-2-5-16(15(22)8-12)26-18-13(3-4-14(21)17(18)23)19(29)27-9-20(30,10-27)11-28(25)7-6-24;1-2/h2-8,26,30H,9-11,24-25H2,1H3;1-2H3/b7-6-;.
What are the key properties of [3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone;ethane?
[3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone;ethane has a molecular weight of 451.49 g/mol, XLogP of 2.97, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone;ethane is sourced from PubChem (CID 143702209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).