tert-butyl 3-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate

C20H22FIN4O3 — CID 164538746

IUPACtert-butyl 3-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)c2ccncc2Nc2ccc(I)cc2F)C1
InChIInChI=1S/C20H22FIN4O3/c1-20(2,3)29-19(28)26-10-13(11-26)24-18(27)14-6-7-23-9-17(14)25-16-5-4-12(22)8-15(16)21/h4-9,13,25H,10-11H2,1-3H3,(H,24,27)
InChIKeyOZYWPKMTJMYWQL-UHFFFAOYSA-N
MW512.32 g/mol
LogP3.92
Rot. Bonds4

About tert-butyl 3-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate (PubChem CID 164538746) has the molecular formula C20H22FIN4O3 and a molecular weight of 512.32 g/mol. Its IUPAC name is tert-butyl 3-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate
PubChem CID164538746
Molecular FormulaC20H22FIN4O3
Molecular Weight512.32 g/mol
Exact Mass512.07
IUPAC Nametert-butyl 3-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)c2ccncc2Nc2ccc(I)cc2F)C1
InChIInChI=1S/C20H22FIN4O3/c1-20(2,3)29-19(28)26-10-13(11-26)24-18(27)14-6-7-23-9-17(14)25-16-5-4-12(22)8-15(16)21/h4-9,13,25H,10-11H2,1-3H3,(H,24,27)
InChIKeyOZYWPKMTJMYWQL-UHFFFAOYSA-N
XLogP3.92
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.32
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate
CID 164538783
N-(1-acetylazetidin-3-yl)-3-fluoro-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide
CID 167121421
3-(2-fluoro-4-iodoanilino)-N-morpholin-4-ylpyridine-4-carboxamide
CID 11575838
tert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate
CID 146381024
[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]thiourea
CID 59026765
3-(2-fluoro-4-iodoanilino)-N'-(4-methylphenyl)pyridine-4-carbohydrazide
CID 11532734
ethyl 2-amino-2-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]hydrazinylidene]acetate
CID 68852573
tert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate
CID 63303129
tert-butyl 3-[[[2-(2-fluoro-4-iodoanilino)-5,5-dimethyl-8-oxo-6,7-dihydro-4H-thieno[2,3-c]azepine-3-carbonyl]amino]methyl]azetidine-1-carboxylate
CID 69073703
tert-butyl 2-(2-fluoro-4-iodoanilino)benzoate
CID 154151526
(2-benzoylhydrazinyl) 3-(2-fluoro-4-iodoanilino)pyridine-4-carboxylate
CID 67251550
tert-butyl 3-[(3-chloro-1,2-thiazole-4-carbonyl)amino]azetidine-1-carboxylate
CID 154870853

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate (CID 164538746) is tert-butyl 3-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NC(=O)c2ccncc2Nc2ccc(I)cc2F)C1.
What is the InChIKey of tert-butyl 3-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate?
The InChIKey is OZYWPKMTJMYWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FIN4O3/c1-20(2,3)29-19(28)26-10-13(11-26)24-18(27)14-6-7-23-9-17(14)25-16-5-4-12(22)8-15(16)21/h4-9,13,25H,10-11H2,1-3H3,(H,24,27).
What are the key properties of tert-butyl 3-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate has a molecular weight of 512.32 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 164538746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).