3-[[2,3,4,5-tetrafluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]azetidine-1-carboxylic acid

C17H11F5IN3O3 — CID 174217207

IUPAC3-[[2,3,4,5-tetrafluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]azetidine-1-carboxylic acid
SMILESO=C(NC1CN(C(=O)O)C1)c1c(F)c(F)c(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C17H11F5IN3O3/c18-8-3-6(23)1-2-9(8)25-15-10(11(19)12(20)13(21)14(15)22)16(27)24-7-4-26(5-7)17(28)29/h1-3,7,25H,4-5H2,(H,24,27)(H,28,29)
InChIKeyUCDQOZJMQKUOHE-UHFFFAOYSA-N
MW527.19 g/mol
LogP3.82
Rot. Bonds4

About 3-[[2,3,4,5-tetrafluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]azetidine-1-carboxylic acid

3-[[2,3,4,5-tetrafluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]azetidine-1-carboxylic acid (PubChem CID 174217207) has the molecular formula C17H11F5IN3O3 and a molecular weight of 527.19 g/mol. Its IUPAC name is 3-[[2,3,4,5-tetrafluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2,3,4,5-tetrafluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]azetidine-1-carboxylic acid
PubChem CID174217207
Molecular FormulaC17H11F5IN3O3
Molecular Weight527.19 g/mol
Exact Mass526.98
IUPAC Name3-[[2,3,4,5-tetrafluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]azetidine-1-carboxylic acid
SMILESO=C(NC1CN(C(=O)O)C1)c1c(F)c(F)c(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C17H11F5IN3O3/c18-8-3-6(23)1-2-9(8)25-15-10(11(19)12(20)13(21)14(15)22)16(27)24-7-4-26(5-7)17(28)29/h1-3,7,25H,4-5H2,(H,24,27)(H,28,29)
InChIKeyUCDQOZJMQKUOHE-UHFFFAOYSA-N
XLogP3.82
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.19
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]pyrrolidine-1-carboxylic acid
CID 174217224
N-(1-acetylazetidin-3-yl)-3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide
CID 167121421
2-bromo-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]acetamide
CID 67051593
(3R)-3-[[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid
CID 68920864
tert-butyl 3-[[3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate
CID 164538783
3-fluoro-N-[1-(2-fluoroethyl)azetidin-3-yl]-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide
CID 167121267
N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-4-hydroxy-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 169436317
5-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]amino]-5-oxopentanoic acid
CID 175053069
tert-butyl 3-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate
CID 164538746
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[2-(hydroxymethyl)azetidin-1-yl]methanone
CID 25027256
2-(azetidin-3-ylamino)-1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]propan-1-one
CID 175047798
(2,3,4,5,6-pentafluorophenyl) 3,4,5-trifluoro-2-(2-fluoro-4-iodoanilino)benzoate
CID 23398481

Frequently Asked Questions

What is the IUPAC name of 3-[[2,3,4,5-tetrafluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]azetidine-1-carboxylic acid?
The IUPAC name of 3-[[2,3,4,5-tetrafluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]azetidine-1-carboxylic acid (CID 174217207) is 3-[[2,3,4,5-tetrafluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[[2,3,4,5-tetrafluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[[2,3,4,5-tetrafluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]azetidine-1-carboxylic acid is O=C(NC1CN(C(=O)O)C1)c1c(F)c(F)c(F)c(F)c1Nc1ccc(I)cc1F.
What is the InChIKey of 3-[[2,3,4,5-tetrafluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]azetidine-1-carboxylic acid?
The InChIKey is UCDQOZJMQKUOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F5IN3O3/c18-8-3-6(23)1-2-9(8)25-15-10(11(19)12(20)13(21)14(15)22)16(27)24-7-4-26(5-7)17(28)29/h1-3,7,25H,4-5H2,(H,24,27)(H,28,29).
What are the key properties of 3-[[2,3,4,5-tetrafluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]azetidine-1-carboxylic acid?
3-[[2,3,4,5-tetrafluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]azetidine-1-carboxylic acid has a molecular weight of 527.19 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,3,4,5-tetrafluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]azetidine-1-carboxylic acid is sourced from PubChem (CID 174217207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).