3-[[2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]pyrrolidine-1-carboxylic acid

C18H15F3IN3O3 — CID 174217224

IUPAC3-[[2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]pyrrolidine-1-carboxylic acid
SMILESO=C(NC1CCN(C(=O)O)C1)c1c(F)cc(F)cc1Nc1ccc(I)cc1F
InChIInChI=1S/C18H15F3IN3O3/c19-9-5-13(21)16(17(26)23-11-3-4-25(8-11)18(27)28)15(6-9)24-14-2-1-10(22)7-12(14)20/h1-2,5-7,11,24H,3-4,8H2,(H,23,26)(H,27,28)
InChIKeyGFVLUKCFKNJUPQ-UHFFFAOYSA-N
MW505.23 g/mol
LogP3.93
Rot. Bonds4

About 3-[[2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]pyrrolidine-1-carboxylic acid

3-[[2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 174217224) has the molecular formula C18H15F3IN3O3 and a molecular weight of 505.23 g/mol. Its IUPAC name is 3-[[2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]pyrrolidine-1-carboxylic acid
PubChem CID174217224
Molecular FormulaC18H15F3IN3O3
Molecular Weight505.23 g/mol
Exact Mass505.01
IUPAC Name3-[[2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]pyrrolidine-1-carboxylic acid
SMILESO=C(NC1CCN(C(=O)O)C1)c1c(F)cc(F)cc1Nc1ccc(I)cc1F
InChIInChI=1S/C18H15F3IN3O3/c19-9-5-13(21)16(17(26)23-11-3-4-25(8-11)18(27)28)15(6-9)24-14-2-1-10(22)7-12(14)20/h1-2,5-7,11,24H,3-4,8H2,(H,23,26)(H,27,28)
InChIKeyGFVLUKCFKNJUPQ-UHFFFAOYSA-N
XLogP3.93
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.23
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2,3,4,5-tetrafluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]azetidine-1-carboxylic acid
CID 174217207
(3R)-3-[[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]amino]pyrrolidine-1-carboxylic acid
CID 68920864
N-(1-acetylazetidin-3-yl)-3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide
CID 167121421
2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 71580064
3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylic acid
CID 174192999
3-fluoro-N-[1-(2-fluoroethyl)azetidin-3-yl]-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide
CID 167121267
tert-butyl 3-[[3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate
CID 164538783
[4-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]cyclohexyl]carbamic acid
CID 140561749
3-[(2-fluoropyridine-4-carbonyl)amino]pyrrolidine-1-carboxylic acid
CID 122590844
3-[(4-iodobenzoyl)amino]piperidine-1-carboxylic acid
CID 69078497
3-[[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]methyl]pyrrolidine-1-sulfonic acid
CID 66909221
3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylic acid
CID 69360185

Frequently Asked Questions

What is the IUPAC name of 3-[[2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[[2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]pyrrolidine-1-carboxylic acid (CID 174217224) is 3-[[2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[[2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[[2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]pyrrolidine-1-carboxylic acid is O=C(NC1CCN(C(=O)O)C1)c1c(F)cc(F)cc1Nc1ccc(I)cc1F.
What is the InChIKey of 3-[[2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is GFVLUKCFKNJUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3IN3O3/c19-9-5-13(21)16(17(26)23-11-3-4-25(8-11)18(27)28)15(6-9)24-14-2-1-10(22)7-12(14)20/h1-2,5-7,11,24H,3-4,8H2,(H,23,26)(H,27,28).
What are the key properties of 3-[[2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]pyrrolidine-1-carboxylic acid?
3-[[2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 505.23 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzoyl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174217224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).