2-[4-(2-fluoro-4-iodoanilino)-5-(3-hydroxypropylcarbamoyl)-2-oxo-1-pyridinyl]acetic acid

C17H17FIN3O5 — CID 11283221

IUPAC2-[4-(2-fluoro-4-iodoanilino)-5-(3-hydroxypropylcarbamoyl)-2-oxo-1-pyridinyl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)NCCCO)c(Nc2ccc(I)cc2F)cc1=O
InChIInChI=1S/C17H17FIN3O5/c18-12-6-10(19)2-3-13(12)21-14-7-15(24)22(9-16(25)26)8-11(14)17(27)20-4-1-5-23/h2-3,6-8,21,23H,1,4-5,9H2,(H,20,27)(H,25,26)
InChIKeyAZSHGWJYZQAVGP-UHFFFAOYSA-N
MW489.24 g/mol
LogP1.53
Rot. Bonds8

About 2-[4-(2-fluoro-4-iodoanilino)-5-(3-hydroxypropylcarbamoyl)-2-oxo-1-pyridinyl]acetic acid

2-[4-(2-fluoro-4-iodoanilino)-5-(3-hydroxypropylcarbamoyl)-2-oxo-1-pyridinyl]acetic acid (PubChem CID 11283221) has the molecular formula C17H17FIN3O5 and a molecular weight of 489.24 g/mol. Its IUPAC name is 2-[4-(2-fluoro-4-iodoanilino)-5-(3-hydroxypropylcarbamoyl)-2-oxo-1-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-fluoro-4-iodoanilino)-5-(3-hydroxypropylcarbamoyl)-2-oxo-1-pyridinyl]acetic acid
PubChem CID11283221
Molecular FormulaC17H17FIN3O5
Molecular Weight489.24 g/mol
Exact Mass489.02
IUPAC Name2-[4-(2-fluoro-4-iodoanilino)-5-(3-hydroxypropylcarbamoyl)-2-oxo-1-pyridinyl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)NCCCO)c(Nc2ccc(I)cc2F)cc1=O
InChIInChI=1S/C17H17FIN3O5/c18-12-6-10(19)2-3-13(12)21-14-7-15(24)22(9-16(25)26)8-11(14)17(27)20-4-1-5-23/h2-3,6-8,21,23H,1,4-5,9H2,(H,20,27)(H,25,26)
InChIKeyAZSHGWJYZQAVGP-UHFFFAOYSA-N
XLogP1.53
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.24
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoro-4-iodoanilino)-5-(3-hydroxypropylcarbamoyl)-2-oxo-1-pyridinyl]acetic acid?
The IUPAC name of 2-[4-(2-fluoro-4-iodoanilino)-5-(3-hydroxypropylcarbamoyl)-2-oxo-1-pyridinyl]acetic acid (CID 11283221) is 2-[4-(2-fluoro-4-iodoanilino)-5-(3-hydroxypropylcarbamoyl)-2-oxo-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-(2-fluoro-4-iodoanilino)-5-(3-hydroxypropylcarbamoyl)-2-oxo-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-(2-fluoro-4-iodoanilino)-5-(3-hydroxypropylcarbamoyl)-2-oxo-1-pyridinyl]acetic acid is O=C(O)Cn1cc(C(=O)NCCCO)c(Nc2ccc(I)cc2F)cc1=O.
What is the InChIKey of 2-[4-(2-fluoro-4-iodoanilino)-5-(3-hydroxypropylcarbamoyl)-2-oxo-1-pyridinyl]acetic acid?
The InChIKey is AZSHGWJYZQAVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FIN3O5/c18-12-6-10(19)2-3-13(12)21-14-7-15(24)22(9-16(25)26)8-11(14)17(27)20-4-1-5-23/h2-3,6-8,21,23H,1,4-5,9H2,(H,20,27)(H,25,26).
What are the key properties of 2-[4-(2-fluoro-4-iodoanilino)-5-(3-hydroxypropylcarbamoyl)-2-oxo-1-pyridinyl]acetic acid?
2-[4-(2-fluoro-4-iodoanilino)-5-(3-hydroxypropylcarbamoyl)-2-oxo-1-pyridinyl]acetic acid has a molecular weight of 489.24 g/mol, XLogP of 1.53, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoro-4-iodoanilino)-5-(3-hydroxypropylcarbamoyl)-2-oxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 11283221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).