(4S)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-4,5-dihydroxypentan-1-one

C17H17FINO3 — CID 58431489

IUPAC(4S)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-4,5-dihydroxypentan-1-one
SMILESO=C(CC[C@H](O)CO)c1ccncc1Cc1ccc(I)cc1F
InChIInChI=1S/C17H17FINO3/c18-16-8-13(19)2-1-11(16)7-12-9-20-6-5-15(12)17(23)4-3-14(22)10-21/h1-2,5-6,8-9,14,21-22H,3-4,7,10H2/t14-/m0/s1
InChIKeyQHNFJUVJBBGDOW-AWEZNQCLSA-N
MW429.23 g/mol
LogP2.73
Rot. Bonds7

About (4S)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-4,5-dihydroxypentan-1-one

(4S)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-4,5-dihydroxypentan-1-one (PubChem CID 58431489) has the molecular formula C17H17FINO3 and a molecular weight of 429.23 g/mol. Its IUPAC name is (4S)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-4,5-dihydroxypentan-1-one.

Molecular Properties

Compound Name(4S)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-4,5-dihydroxypentan-1-one
PubChem CID58431489
Molecular FormulaC17H17FINO3
Molecular Weight429.23 g/mol
Exact Mass429.02
IUPAC Name(4S)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-4,5-dihydroxypentan-1-one
SMILESO=C(CC[C@H](O)CO)c1ccncc1Cc1ccc(I)cc1F
InChIInChI=1S/C17H17FINO3/c18-16-8-13(19)2-1-11(16)7-12-9-20-6-5-15(12)17(23)4-3-14(22)10-21/h1-2,5-6,8-9,14,21-22H,3-4,7,10H2/t14-/m0/s1
InChIKeyQHNFJUVJBBGDOW-AWEZNQCLSA-N
XLogP2.73
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.23
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1,2-dihydroxyethoxy]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide
CID 163863408
1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethanone
CID 58431569
3-[(2-fluoro-4-iodophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyridine-4-carboxamide
CID 58431576
N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;hydrochloride
CID 159528212
1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethanone
CID 58431558
4-chloro-6-[(4S)-4,5-dihydroxypentanoyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2-methylpyridazin-3-one
CID 58368302
3-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide
CID 161217817
3-[(4-iodo-2-methylphenyl)methyl]-N-methylsulfonylpyridine-4-carboxamide
CID 58431453
2-bromo-5-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide
CID 58431460
1-[1-[3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carbonyl]piperidin-4-yl]-3-(4-methylphenyl)propan-2-one
CID 58431486
3-(2-fluoro-4-iodophenyl)pyridine-4-carboxamide
CID 141254692
1-[3-[(2-fluoro-4-iodophenyl)methyl]thieno[3,2-c]pyridin-2-yl]-2-(2-hydroxyethoxy)ethanone
CID 123161844

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-4,5-dihydroxypentan-1-one?
The IUPAC name of (4S)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-4,5-dihydroxypentan-1-one (CID 58431489) is (4S)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-4,5-dihydroxypentan-1-one.
What is the SMILES notation for (4S)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-4,5-dihydroxypentan-1-one?
The canonical SMILES for (4S)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-4,5-dihydroxypentan-1-one is O=C(CC[C@H](O)CO)c1ccncc1Cc1ccc(I)cc1F.
What is the InChIKey of (4S)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-4,5-dihydroxypentan-1-one?
The InChIKey is QHNFJUVJBBGDOW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17FINO3/c18-16-8-13(19)2-1-11(16)7-12-9-20-6-5-15(12)17(23)4-3-14(22)10-21/h1-2,5-6,8-9,14,21-22H,3-4,7,10H2/t14-/m0/s1.
What are the key properties of (4S)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-4,5-dihydroxypentan-1-one?
(4S)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-4,5-dihydroxypentan-1-one has a molecular weight of 429.23 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-4,5-dihydroxypentan-1-one is sourced from PubChem (CID 58431489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).