4-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)-1-methyl-6-oxopyridine-3-carboxamide

C16H17FIN3O3 — CID 11166713

IUPAC4-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)-1-methyl-6-oxopyridine-3-carboxamide
SMILESCn1cc(C(=O)NCCCO)c(Nc2ccc(I)cc2F)cc1=O
InChIInChI=1S/C16H17FIN3O3/c1-21-9-11(16(24)19-5-2-6-22)14(8-15(21)23)20-13-4-3-10(18)7-12(13)17/h3-4,7-9,20,22H,2,5-6H2,1H3,(H,19,24)
InChIKeyIBQHEUNEKDNNRF-UHFFFAOYSA-N
MW445.23 g/mol
LogP1.98
Rot. Bonds6

About 4-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)-1-methyl-6-oxopyridine-3-carboxamide

4-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 11166713) has the molecular formula C16H17FIN3O3 and a molecular weight of 445.23 g/mol. Its IUPAC name is 4-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name4-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)-1-methyl-6-oxopyridine-3-carboxamide
PubChem CID11166713
Molecular FormulaC16H17FIN3O3
Molecular Weight445.23 g/mol
Exact Mass445.03
IUPAC Name4-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)-1-methyl-6-oxopyridine-3-carboxamide
SMILESCn1cc(C(=O)NCCCO)c(Nc2ccc(I)cc2F)cc1=O
InChIInChI=1S/C16H17FIN3O3/c1-21-9-11(16(24)19-5-2-6-22)14(8-15(21)23)20-13-4-3-10(18)7-12(13)17/h3-4,7-9,20,22H,2,5-6H2,1H3,(H,19,24)
InChIKeyIBQHEUNEKDNNRF-UHFFFAOYSA-N
XLogP1.98
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.23
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)-1-methyl-6-oxopyridine-3-carboxamide?
The IUPAC name of 4-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)-1-methyl-6-oxopyridine-3-carboxamide (CID 11166713) is 4-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)-1-methyl-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 4-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)-1-methyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for 4-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)-1-methyl-6-oxopyridine-3-carboxamide is Cn1cc(C(=O)NCCCO)c(Nc2ccc(I)cc2F)cc1=O.
What is the InChIKey of 4-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)-1-methyl-6-oxopyridine-3-carboxamide?
The InChIKey is IBQHEUNEKDNNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FIN3O3/c1-21-9-11(16(24)19-5-2-6-22)14(8-15(21)23)20-13-4-3-10(18)7-12(13)17/h3-4,7-9,20,22H,2,5-6H2,1H3,(H,19,24).
What are the key properties of 4-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)-1-methyl-6-oxopyridine-3-carboxamide?
4-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 445.23 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-iodoanilino)-N-(3-hydroxypropyl)-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 11166713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).