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

C19H20F3IN4O — CID 91538558

IUPAC[3-(1,3-diaminopropyl)azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone
SMILESNCCC(N)C1CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
InChIInChI=1S/C19H20F3IN4O/c20-13-3-2-12(19(28)27-8-10(9-27)15(25)5-6-24)18(17(13)22)26-16-4-1-11(23)7-14(16)21/h1-4,7,10,15,26H,5-6,8-9,24-25H2
InChIKeyHXJBQKYIIDBLRJ-UHFFFAOYSA-N
MW504.29 g/mol
LogP3.20
Rot. Bonds6

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

[3-(1,3-diaminopropyl)azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone (PubChem CID 91538558) has the molecular formula C19H20F3IN4O and a molecular weight of 504.29 g/mol. Its IUPAC name is [3-(1,3-diaminopropyl)azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone.

Molecular Properties

Compound Name[3-(1,3-diaminopropyl)azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone
PubChem CID91538558
Molecular FormulaC19H20F3IN4O
Molecular Weight504.29 g/mol
Exact Mass504.06
IUPAC Name[3-(1,3-diaminopropyl)azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone
SMILESNCCC(N)C1CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
InChIInChI=1S/C19H20F3IN4O/c20-13-3-2-12(19(28)27-8-10(9-27)15(25)5-6-24)18(17(13)22)26-16-4-1-11(23)7-14(16)21/h1-4,7,10,15,26H,5-6,8-9,24-25H2
InChIKeyHXJBQKYIIDBLRJ-UHFFFAOYSA-N
XLogP3.20
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.29
LogP ≤ 53.20
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

2-bromo-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]acetamide
CID 67051593
5-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-5-oxopentanoic acid
CID 175053069
[3-(1-aminobutyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone
CID 59468998
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone
CID 151479405
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-piperazin-2-ylazetidin-1-yl)methanone
CID 68513262
2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-N,N-diethylacetamide
CID 118072595
1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-N-ethyl-N-(2-hydroxyethyl)azetidine-3-carboxamide
CID 57448422
[3-[(3-chloroanilino)methyl]azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone
CID 138608495
1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-3-(4,4-dihydroxybutyl)-1-methylurea
CID 69104005
[3-(2-aminopropan-2-yl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone
CID 59469045
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[2-(hydroxymethyl)azetidin-1-yl]methanone
CID 25027256
N-[3-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-2-methylpropyl]-2-hydroxybenzamide
CID 66647482

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-diaminopropyl)azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone?
The IUPAC name of [3-(1,3-diaminopropyl)azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone (CID 91538558) is [3-(1,3-diaminopropyl)azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone.
What is the SMILES notation for [3-(1,3-diaminopropyl)azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone?
The canonical SMILES for [3-(1,3-diaminopropyl)azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone is NCCC(N)C1CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1.
What is the InChIKey of [3-(1,3-diaminopropyl)azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone?
The InChIKey is HXJBQKYIIDBLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3IN4O/c20-13-3-2-12(19(28)27-8-10(9-27)15(25)5-6-24)18(17(13)22)26-16-4-1-11(23)7-14(16)21/h1-4,7,10,15,26H,5-6,8-9,24-25H2.
What are the key properties of [3-(1,3-diaminopropyl)azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone?
[3-(1,3-diaminopropyl)azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone has a molecular weight of 504.29 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-diaminopropyl)azetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone is sourced from PubChem (CID 91538558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).