4-chloro-6-[(4S)-4,5-dihydroxypentanoyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2-methylpyridazin-3-one

C17H17ClFIN2O4 — CID 58368302

IUPAC4-chloro-6-[(4S)-4,5-dihydroxypentanoyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2-methylpyridazin-3-one
SMILESCn1nc(C(=O)CC[C@H](O)CO)c(Cc2ccc(I)cc2F)c(Cl)c1=O
InChIInChI=1S/C17H17ClFIN2O4/c1-22-17(26)15(18)12(6-9-2-3-10(20)7-13(9)19)16(21-22)14(25)5-4-11(24)8-23/h2-3,7,11,23-24H,4-6,8H2,1H3/t11-/m0/s1
InChIKeyFEJRVIOKBSLNPC-NSHDSACASA-N
MW494.69 g/mol
LogP2.08
Rot. Bonds7

About 4-chloro-6-[(4S)-4,5-dihydroxypentanoyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2-methylpyridazin-3-one

4-chloro-6-[(4S)-4,5-dihydroxypentanoyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2-methylpyridazin-3-one (PubChem CID 58368302) has the molecular formula C17H17ClFIN2O4 and a molecular weight of 494.69 g/mol. Its IUPAC name is 4-chloro-6-[(4S)-4,5-dihydroxypentanoyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-6-[(4S)-4,5-dihydroxypentanoyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2-methylpyridazin-3-one
PubChem CID58368302
Molecular FormulaC17H17ClFIN2O4
Molecular Weight494.69 g/mol
Exact Mass493.99
IUPAC Name4-chloro-6-[(4S)-4,5-dihydroxypentanoyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2-methylpyridazin-3-one
SMILESCn1nc(C(=O)CC[C@H](O)CO)c(Cc2ccc(I)cc2F)c(Cl)c1=O
InChIInChI=1S/C17H17ClFIN2O4/c1-22-17(26)15(18)12(6-9-2-3-10(20)7-13(9)19)16(21-22)14(25)5-4-11(24)8-23/h2-3,7,11,23-24H,4-6,8H2,1H3/t11-/m0/s1
InChIKeyFEJRVIOKBSLNPC-NSHDSACASA-N
XLogP2.08
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.69
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one
CID 58368313
5-[(2-fluoro-4-iodophenyl)methyl]-6-(2-methoxyacetyl)-2,4-dimethylpyridazin-3-one
CID 58360691
(4S)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-4,5-dihydroxypentan-1-one
CID 58431489
3-chloro-6-[(3R)-3,4-dihydroxybutoxy]-2-[(2-fluoro-4-iodophenyl)methyl]benzamide
CID 58196956
5-[(2-chloro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one
CID 58368269
3-chloro-6-[(2-fluoro-4-iodophenyl)methyl]-5-[2-[(2S)-2-hydroxypropoxy]acetyl]-1-methylpyridin-2-one
CID 58368295
6-[(2R)-2,3-dihydroxypropyl]-4-[(2-fluoro-4-iodophenyl)methyl]-1-methyl-1,6-naphthyridine-2,5-dione
CID 158499829
6-(2,3-dihydroxypropyl)-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione
CID 157054852
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethyl)-1,5-dimethyl-6-oxopyridazine-3-carboxamide
CID 16666565
2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]ethanone
CID 159284362
1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoyl]-N-(3,4-dihydroxybutyl)azetidine-3-carboxamide
CID 58222305
1-[2-[(2-chloro-4-iodophenyl)methyl]-3,4-difluorophenyl]-2-(2,3-dihydroxypropoxy)ethanone
CID 157122660

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(4S)-4,5-dihydroxypentanoyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-6-[(4S)-4,5-dihydroxypentanoyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2-methylpyridazin-3-one (CID 58368302) is 4-chloro-6-[(4S)-4,5-dihydroxypentanoyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-6-[(4S)-4,5-dihydroxypentanoyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-6-[(4S)-4,5-dihydroxypentanoyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2-methylpyridazin-3-one is Cn1nc(C(=O)CC[C@H](O)CO)c(Cc2ccc(I)cc2F)c(Cl)c1=O.
What is the InChIKey of 4-chloro-6-[(4S)-4,5-dihydroxypentanoyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2-methylpyridazin-3-one?
The InChIKey is FEJRVIOKBSLNPC-NSHDSACASA-N. The full InChI is InChI=1S/C17H17ClFIN2O4/c1-22-17(26)15(18)12(6-9-2-3-10(20)7-13(9)19)16(21-22)14(25)5-4-11(24)8-23/h2-3,7,11,23-24H,4-6,8H2,1H3/t11-/m0/s1.
What are the key properties of 4-chloro-6-[(4S)-4,5-dihydroxypentanoyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2-methylpyridazin-3-one?
4-chloro-6-[(4S)-4,5-dihydroxypentanoyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2-methylpyridazin-3-one has a molecular weight of 494.69 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(4S)-4,5-dihydroxypentanoyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2-methylpyridazin-3-one is sourced from PubChem (CID 58368302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).