2-[[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carbonyl]amino]oxyethyl (2S)-2-aminopropanoate

C19H22FIN4O5 — CID 89307323

IUPAC2-[[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carbonyl]amino]oxyethyl (2S)-2-aminopropanoate
SMILESCc1cc(C(=O)NOCCOC(=O)[C@H](C)N)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIInChI=1S/C19H22FIN4O5/c1-10-8-13(17(26)24-30-7-6-29-19(28)11(2)22)16(25(3)18(10)27)23-15-5-4-12(21)9-14(15)20/h4-5,8-9,11,23H,6-7,22H2,1-3H3,(H,24,26)/t11-/m0/s1
InChIKeyHZYHENVPIWCKRA-NSHDSACASA-N
MW532.31 g/mol
LogP1.73
Rot. Bonds8

About 2-[[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carbonyl]amino]oxyethyl (2S)-2-aminopropanoate

2-[[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carbonyl]amino]oxyethyl (2S)-2-aminopropanoate (PubChem CID 89307323) has the molecular formula C19H22FIN4O5 and a molecular weight of 532.31 g/mol. Its IUPAC name is 2-[[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carbonyl]amino]oxyethyl (2S)-2-aminopropanoate.

Molecular Properties

Compound Name2-[[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carbonyl]amino]oxyethyl (2S)-2-aminopropanoate
PubChem CID89307323
Molecular FormulaC19H22FIN4O5
Molecular Weight532.31 g/mol
Exact Mass532.06
IUPAC Name2-[[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carbonyl]amino]oxyethyl (2S)-2-aminopropanoate
SMILESCc1cc(C(=O)NOCCOC(=O)[C@H](C)N)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIInChI=1S/C19H22FIN4O5/c1-10-8-13(17(26)24-30-7-6-29-19(28)11(2)22)16(25(3)18(10)27)23-15-5-4-12(21)9-14(15)20/h4-5,8-9,11,23H,6-7,22H2,1-3H3,(H,24,26)/t11-/m0/s1
InChIKeyHZYHENVPIWCKRA-NSHDSACASA-N
XLogP1.73
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.31
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluoro-4-iodoanilino)-N-methoxy-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 59342492
5-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrole-3-carboxamide
CID 24784164
5-fluoro-2-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 143438987
5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74402613
6-(2-fluoro-4-iodoanilino)-N-(2-methoxyethoxy)-5-methyl-4-oxofuro[3,2-c]pyridine-7-carboxamide
CID 86712551
N-(2-ethenoxyethoxy)-6-(2-fluoro-4-iodoanilino)-3,5-dimethyl-4-oxo-[1,2]oxazolo[4,5-c]pyridine-7-carboxamide
CID 87427349
N-[(3S)-3,4-dihydroxybutoxy]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
CID 25108961
2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 143439014
N-(2-ethenoxyethoxy)-6-(2-fluoro-4-iodoanilino)-5-methyl-4-oxothieno[3,2-c]pyridine-7-carboxamide
CID 86671098
5-acetyl-N-(2-hydroxyethoxy)-2-(4-iodo-2-methylanilino)-1-methylpyrrole-3-carboxamide
CID 25189177
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 11213014
N'-(2-fluoro-4-iodophenyl)-2-(2-hydroxyethoxy)-1,5-dimethyl-6-oxopyridine-3-carbohydrazide
CID 142791554

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carbonyl]amino]oxyethyl (2S)-2-aminopropanoate?
The IUPAC name of 2-[[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carbonyl]amino]oxyethyl (2S)-2-aminopropanoate (CID 89307323) is 2-[[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carbonyl]amino]oxyethyl (2S)-2-aminopropanoate.
What is the SMILES notation for 2-[[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carbonyl]amino]oxyethyl (2S)-2-aminopropanoate?
The canonical SMILES for 2-[[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carbonyl]amino]oxyethyl (2S)-2-aminopropanoate is Cc1cc(C(=O)NOCCOC(=O)[C@H](C)N)c(Nc2ccc(I)cc2F)n(C)c1=O.
What is the InChIKey of 2-[[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carbonyl]amino]oxyethyl (2S)-2-aminopropanoate?
The InChIKey is HZYHENVPIWCKRA-NSHDSACASA-N. The full InChI is InChI=1S/C19H22FIN4O5/c1-10-8-13(17(26)24-30-7-6-29-19(28)11(2)22)16(25(3)18(10)27)23-15-5-4-12(21)9-14(15)20/h4-5,8-9,11,23H,6-7,22H2,1-3H3,(H,24,26)/t11-/m0/s1.
What are the key properties of 2-[[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carbonyl]amino]oxyethyl (2S)-2-aminopropanoate?
2-[[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carbonyl]amino]oxyethyl (2S)-2-aminopropanoate has a molecular weight of 532.31 g/mol, XLogP of 1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carbonyl]amino]oxyethyl (2S)-2-aminopropanoate is sourced from PubChem (CID 89307323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).