[3-(azetidin-1-ylmethyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-3-iodoanilino)phenyl]methanone

C20H19F3IN3O2 — CID 155090261

IUPAC[3-(azetidin-1-ylmethyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-3-iodoanilino)phenyl]methanone
SMILESO=C(c1ccc(F)c(F)c1Nc1cccc(I)c1F)N1CC(O)(CN2CCC2)C1
InChIInChI=1S/C20H19F3IN3O2/c21-13-6-5-12(18(16(13)22)25-15-4-1-3-14(24)17(15)23)19(28)27-10-20(29,11-27)9-26-7-2-8-26/h1,3-6,25,29H,2,7-11H2
InChIKeySFHORYNSEBSIKU-UHFFFAOYSA-N
MW517.29 g/mol
LogP3.34
Rot. Bonds5

About [3-(azetidin-1-ylmethyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-3-iodoanilino)phenyl]methanone

[3-(azetidin-1-ylmethyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-3-iodoanilino)phenyl]methanone (PubChem CID 155090261) has the molecular formula C20H19F3IN3O2 and a molecular weight of 517.29 g/mol. Its IUPAC name is [3-(azetidin-1-ylmethyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-3-iodoanilino)phenyl]methanone.

Molecular Properties

Compound Name[3-(azetidin-1-ylmethyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-3-iodoanilino)phenyl]methanone
PubChem CID155090261
Molecular FormulaC20H19F3IN3O2
Molecular Weight517.29 g/mol
Exact Mass517.05
IUPAC Name[3-(azetidin-1-ylmethyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-3-iodoanilino)phenyl]methanone
SMILESO=C(c1ccc(F)c(F)c1Nc1cccc(I)c1F)N1CC(O)(CN2CCC2)C1
InChIInChI=1S/C20H19F3IN3O2/c21-13-6-5-12(18(16(13)22)25-15-4-1-3-14(24)17(15)23)19(28)27-10-20(29,11-27)9-26-7-2-8-26/h1,3-6,25,29H,2,7-11H2
InChIKeySFHORYNSEBSIKU-UHFFFAOYSA-N
XLogP3.34
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.29
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone
CID 123984235
(2,3-difluorophenyl)-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 70744529
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]azetidin-1-yl]methanone
CID 25158478
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(2-hydroxyanilino)methyl]azetidin-1-yl]methanone
CID 143702298
[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-iodoanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone
CID 59469142
[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-[(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
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[2-(3,3,3-trifluoropropylamino)ethyl]azetidin-1-yl]methanone
CID 87250296
[3-[(cyclohexylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
CID 123883567
[3-(2-aminopropan-2-yl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone
CID 59469045

Frequently Asked Questions

What is the IUPAC name of [3-(azetidin-1-ylmethyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-3-iodoanilino)phenyl]methanone?
The IUPAC name of [3-(azetidin-1-ylmethyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-3-iodoanilino)phenyl]methanone (CID 155090261) is [3-(azetidin-1-ylmethyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-3-iodoanilino)phenyl]methanone.
What is the SMILES notation for [3-(azetidin-1-ylmethyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-3-iodoanilino)phenyl]methanone?
The canonical SMILES for [3-(azetidin-1-ylmethyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-3-iodoanilino)phenyl]methanone is O=C(c1ccc(F)c(F)c1Nc1cccc(I)c1F)N1CC(O)(CN2CCC2)C1.
What is the InChIKey of [3-(azetidin-1-ylmethyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-3-iodoanilino)phenyl]methanone?
The InChIKey is SFHORYNSEBSIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3IN3O2/c21-13-6-5-12(18(16(13)22)25-15-4-1-3-14(24)17(15)23)19(28)27-10-20(29,11-27)9-26-7-2-8-26/h1,3-6,25,29H,2,7-11H2.
What are the key properties of [3-(azetidin-1-ylmethyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-3-iodoanilino)phenyl]methanone?
[3-(azetidin-1-ylmethyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-3-iodoanilino)phenyl]methanone has a molecular weight of 517.29 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azetidin-1-ylmethyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-3-iodoanilino)phenyl]methanone is sourced from PubChem (CID 155090261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).