methyl 4-[(3-fluoro-4-iodo-2-pyridinyl)amino]butanoate

C10H12FIN2O2 — CID 162684755

IUPACmethyl 4-[(3-fluoro-4-iodo-2-pyridinyl)amino]butanoate
SMILESCOC(=O)CCCNc1nccc(I)c1F
InChIInChI=1S/C10H12FIN2O2/c1-16-8(15)3-2-5-13-10-9(11)7(12)4-6-14-10/h4,6H,2-3,5H2,1H3,(H,13,14)
InChIKeyIEBAUVUMMWYUCP-UHFFFAOYSA-N
MW338.12 g/mol
LogP2.19
Rot. Bonds5

About methyl 4-[(3-fluoro-4-iodo-2-pyridinyl)amino]butanoate

methyl 4-[(3-fluoro-4-iodo-2-pyridinyl)amino]butanoate (PubChem CID 162684755) has the molecular formula C10H12FIN2O2 and a molecular weight of 338.12 g/mol. Its IUPAC name is methyl 4-[(3-fluoro-4-iodo-2-pyridinyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-fluoro-4-iodo-2-pyridinyl)amino]butanoate
PubChem CID162684755
Molecular FormulaC10H12FIN2O2
Molecular Weight338.12 g/mol
Exact Mass337.99
IUPAC Namemethyl 4-[(3-fluoro-4-iodo-2-pyridinyl)amino]butanoate
SMILESCOC(=O)CCCNc1nccc(I)c1F
InChIInChI=1S/C10H12FIN2O2/c1-16-8(15)3-2-5-13-10-9(11)7(12)4-6-14-10/h4,6H,2-3,5H2,1H3,(H,13,14)
InChIKeyIEBAUVUMMWYUCP-UHFFFAOYSA-N
XLogP2.19
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.12
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[(3-fluoro-2-pyridinyl)amino]hexanoate
CID 62734562
N-ethyl-3-fluoro-4-iodopyridin-2-amine
CID 130456223
methyl 6-[(3-bromo-4-methyl-2-pyridinyl)amino]hexanoate
CID 106878486
methyl 6-[(5-bromoisoquinolin-1-yl)amino]hexanoate
CID 106541889
methyl 5-[(4-chloro-2-pyridinyl)amino]pentanoate
CID 162756339
methyl 4-(3,4-difluoroanilino)butanoate
CID 43377896
methyl 4-(2-fluoroanilino)butanoate
CID 43377911
ethane;methyl 4-(4-methylanilino)butanoate
CID 170958107
methyl 5-[(4-methyl-2-pyridinyl)amino]pentanoate
CID 162756210
methyl 4-(quinolin-6-ylamino)butanoate
CID 82539291
ethyl 4-[(3-methylpyrazin-2-yl)amino]butanoate
CID 83062864
methyl 4-(2,4-difluoroanilino)butanoate
CID 43377916

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-fluoro-4-iodo-2-pyridinyl)amino]butanoate?
The IUPAC name of methyl 4-[(3-fluoro-4-iodo-2-pyridinyl)amino]butanoate (CID 162684755) is methyl 4-[(3-fluoro-4-iodo-2-pyridinyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(3-fluoro-4-iodo-2-pyridinyl)amino]butanoate?
The canonical SMILES for methyl 4-[(3-fluoro-4-iodo-2-pyridinyl)amino]butanoate is COC(=O)CCCNc1nccc(I)c1F.
What is the InChIKey of methyl 4-[(3-fluoro-4-iodo-2-pyridinyl)amino]butanoate?
The InChIKey is IEBAUVUMMWYUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FIN2O2/c1-16-8(15)3-2-5-13-10-9(11)7(12)4-6-14-10/h4,6H,2-3,5H2,1H3,(H,13,14).
What are the key properties of methyl 4-[(3-fluoro-4-iodo-2-pyridinyl)amino]butanoate?
methyl 4-[(3-fluoro-4-iodo-2-pyridinyl)amino]butanoate has a molecular weight of 338.12 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-fluoro-4-iodo-2-pyridinyl)amino]butanoate is sourced from PubChem (CID 162684755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).