ethyl 2-amino-2-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]hydrazinylidene]acetate

C16H15FIN5O3 — CID 68852573

IUPACethyl 2-amino-2-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]hydrazinylidene]acetate
SMILESCCOC(=O)C(N)=NNC(=O)c1ccncc1Nc1ccc(I)cc1F
InChIInChI=1S/C16H15FIN5O3/c1-2-26-16(25)14(19)22-23-15(24)10-5-6-20-8-13(10)21-12-4-3-9(18)7-11(12)17/h3-8,21H,2H2,1H3,(H2,19,22)(H,23,24)
InChIKeyGFWBCPBCDVSJPG-UHFFFAOYSA-N
MW471.23 g/mol
LogP2.13
Rot. Bonds5

About ethyl 2-amino-2-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]hydrazinylidene]acetate

ethyl 2-amino-2-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]hydrazinylidene]acetate (PubChem CID 68852573) has the molecular formula C16H15FIN5O3 and a molecular weight of 471.23 g/mol. Its IUPAC name is ethyl 2-amino-2-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]hydrazinylidene]acetate.

Molecular Properties

Compound Nameethyl 2-amino-2-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]hydrazinylidene]acetate
PubChem CID68852573
Molecular FormulaC16H15FIN5O3
Molecular Weight471.23 g/mol
Exact Mass471.02
IUPAC Nameethyl 2-amino-2-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]hydrazinylidene]acetate
SMILESCCOC(=O)C(N)=NNC(=O)c1ccncc1Nc1ccc(I)cc1F
InChIInChI=1S/C16H15FIN5O3/c1-2-26-16(25)14(19)22-23-15(24)10-5-6-20-8-13(10)21-12-4-3-9(18)7-11(12)17/h3-8,21H,2H2,1H3,(H2,19,22)(H,23,24)
InChIKeyGFWBCPBCDVSJPG-UHFFFAOYSA-N
XLogP2.13
TPSA118.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.23
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[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
3-(2-fluoro-4-methylanilino)pyridine-4-carbohydrazide
CID 143220406
ethyl 3-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxylate
CID 59026787
3-(2-fluoro-4-methylanilino)pyridine-4-carboxamide
CID 143220427
3-(2-fluoro-4-iodoanilino)-N-morpholin-4-ylpyridine-4-carboxamide
CID 11575838
3-(2-fluoro-4-iodoanilino)-N-[2-(oxan-2-yl)ethoxy]pyridine-4-carboxamide
CID 143220424
(2-benzoylhydrazinyl) 3-(2-fluoro-4-iodoanilino)pyridine-4-carboxylate
CID 67251550
tert-butyl 3-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate
CID 164538746
4,5-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 10114957
3-(4-ethyl-2-fluoroanilino)-N-(3-hydroxypropyl)pyridine-4-carboxamide
CID 130376218
ethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate
CID 59596516

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]hydrazinylidene]acetate?
The IUPAC name of ethyl 2-amino-2-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]hydrazinylidene]acetate (CID 68852573) is ethyl 2-amino-2-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]hydrazinylidene]acetate.
What is the SMILES notation for ethyl 2-amino-2-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]hydrazinylidene]acetate?
The canonical SMILES for ethyl 2-amino-2-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]hydrazinylidene]acetate is CCOC(=O)C(N)=NNC(=O)c1ccncc1Nc1ccc(I)cc1F.
What is the InChIKey of ethyl 2-amino-2-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]hydrazinylidene]acetate?
The InChIKey is GFWBCPBCDVSJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FIN5O3/c1-2-26-16(25)14(19)22-23-15(24)10-5-6-20-8-13(10)21-12-4-3-9(18)7-11(12)17/h3-8,21H,2H2,1H3,(H2,19,22)(H,23,24).
What are the key properties of ethyl 2-amino-2-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]hydrazinylidene]acetate?
ethyl 2-amino-2-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]hydrazinylidene]acetate has a molecular weight of 471.23 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]hydrazinylidene]acetate is sourced from PubChem (CID 68852573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).