2-(azetidin-3-ylamino)-1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]propan-1-one

C18H17F3IN3O — CID 175047798

IUPAC2-(azetidin-3-ylamino)-1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]propan-1-one
SMILESCC(NC1CNC1)C(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C18H17F3IN3O/c1-9(24-11-7-23-8-11)18(26)12-3-4-13(19)16(21)17(12)25-15-5-2-10(22)6-14(15)20/h2-6,9,11,23-25H,7-8H2,1H3
InChIKeyHYLKCBZXULIWFP-UHFFFAOYSA-N
MW475.25 g/mol
LogP3.58
Rot. Bonds6

About 2-(azetidin-3-ylamino)-1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]propan-1-one

2-(azetidin-3-ylamino)-1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]propan-1-one (PubChem CID 175047798) has the molecular formula C18H17F3IN3O and a molecular weight of 475.25 g/mol. Its IUPAC name is 2-(azetidin-3-ylamino)-1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]propan-1-one.

Molecular Properties

Compound Name2-(azetidin-3-ylamino)-1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]propan-1-one
PubChem CID175047798
Molecular FormulaC18H17F3IN3O
Molecular Weight475.25 g/mol
Exact Mass475.04
IUPAC Name2-(azetidin-3-ylamino)-1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]propan-1-one
SMILESCC(NC1CNC1)C(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C18H17F3IN3O/c1-9(24-11-7-23-8-11)18(26)12-3-4-13(19)16(21)17(12)25-15-5-2-10(22)6-14(15)20/h2-6,9,11,23-25H,7-8H2,1H3
InChIKeyHYLKCBZXULIWFP-UHFFFAOYSA-N
XLogP3.58
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.25
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-hydroxyazetidine-3-carboxamide
CID 87589073
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-methylbenzamide
CID 122438576
2-bromo-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]acetamide
CID 67051593
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-piperazin-2-ylazetidin-1-yl)methanone
CID 68513262
N-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]ethyl]acetamide
CID 59469153
N-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide
CID 66647482
[3-(1,3-diaminopropyl)azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone
CID 91538558
[3-(2-aminopropan-2-yl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone
CID 59469045
5-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-5-oxopentanoic acid
CID 175053069
2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-N,N-diethylacetamide
CID 118072595
N-(2,3-dihydroxypropyl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 175276663
1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-3-(4,4-dihydroxybutyl)-1-methylurea
CID 69104005

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylamino)-1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]propan-1-one?
The IUPAC name of 2-(azetidin-3-ylamino)-1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]propan-1-one (CID 175047798) is 2-(azetidin-3-ylamino)-1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]propan-1-one.
What is the SMILES notation for 2-(azetidin-3-ylamino)-1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]propan-1-one?
The canonical SMILES for 2-(azetidin-3-ylamino)-1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]propan-1-one is CC(NC1CNC1)C(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F.
What is the InChIKey of 2-(azetidin-3-ylamino)-1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]propan-1-one?
The InChIKey is HYLKCBZXULIWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3IN3O/c1-9(24-11-7-23-8-11)18(26)12-3-4-13(19)16(21)17(12)25-15-5-2-10(22)6-14(15)20/h2-6,9,11,23-25H,7-8H2,1H3.
What are the key properties of 2-(azetidin-3-ylamino)-1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]propan-1-one?
2-(azetidin-3-ylamino)-1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]propan-1-one has a molecular weight of 475.25 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylamino)-1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]propan-1-one is sourced from PubChem (CID 175047798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).