2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-1-nitroguanidine

C19H19F3N6O4 — CID 129230298

IUPAC2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-1-nitroguanidine
SMILESCc1ccc(Nc2c(C(=O)N3CC(O)(C/N=C(\N)N[N+](=O)[O-])C3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C19H19F3N6O4/c1-10-2-5-14(13(21)6-10)25-16-11(3-4-12(20)15(16)22)17(29)27-8-19(30,9-27)7-24-18(23)26-28(31)32/h2-6,25,30H,7-9H2,1H3,(H3,23,24,26)
InChIKeyPIRSUJPDFSEUDI-UHFFFAOYSA-N
MW452.39 g/mol
LogP1.44
Rot. Bonds6

About 2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-1-nitroguanidine

2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-1-nitroguanidine (PubChem CID 129230298) has the molecular formula C19H19F3N6O4 and a molecular weight of 452.39 g/mol. Its IUPAC name is 2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-1-nitroguanidine.

Molecular Properties

Compound Name2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-1-nitroguanidine
PubChem CID129230298
Molecular FormulaC19H19F3N6O4
Molecular Weight452.39 g/mol
Exact Mass452.14
IUPAC Name2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-1-nitroguanidine
SMILESCc1ccc(Nc2c(C(=O)N3CC(O)(C/N=C(\N)N[N+](=O)[O-])C3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C19H19F3N6O4/c1-10-2-5-14(13(21)6-10)25-16-11(3-4-12(20)15(16)22)17(29)27-8-19(30,9-27)7-24-18(23)26-28(31)32/h2-6,25,30H,7-9H2,1H3,(H3,23,24,26)
InChIKeyPIRSUJPDFSEUDI-UHFFFAOYSA-N
XLogP1.44
TPSA146.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyano-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]guanidine
CID 59469096
[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
methyl N-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-2-nitroethanimidothioate
CID 91318512
[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-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone;ethane
CID 143702209
[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-[(3,3,3-trifluoropropylamino)methyl]azetidin-1-yl]methanone
CID 123844357
[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-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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-1-nitroguanidine?
The IUPAC name of 2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-1-nitroguanidine (CID 129230298) is 2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-1-nitroguanidine.
What is the SMILES notation for 2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-1-nitroguanidine?
The canonical SMILES for 2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-1-nitroguanidine is Cc1ccc(Nc2c(C(=O)N3CC(O)(C/N=C(\N)N[N+](=O)[O-])C3)ccc(F)c2F)c(F)c1.
What is the InChIKey of 2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-1-nitroguanidine?
The InChIKey is PIRSUJPDFSEUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O4/c1-10-2-5-14(13(21)6-10)25-16-11(3-4-12(20)15(16)22)17(29)27-8-19(30,9-27)7-24-18(23)26-28(31)32/h2-6,25,30H,7-9H2,1H3,(H3,23,24,26).
What are the key properties of 2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-1-nitroguanidine?
2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-1-nitroguanidine has a molecular weight of 452.39 g/mol, XLogP of 1.44, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]-1-nitroguanidine is sourced from PubChem (CID 129230298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).