5-[3-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyazetidine-1-carbonyl]-4-(2-fluoro-4-iodoanilino)-1-methylpyridin-2-one

C20H24FIN4O3 — CID 59469169

IUPAC5-[3-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyazetidine-1-carbonyl]-4-(2-fluoro-4-iodoanilino)-1-methylpyridin-2-one
SMILESC[C@H](N(C)C)C1(O)CN(C(=O)c2cn(C)c(=O)cc2Nc2ccc(I)cc2F)C1
InChIInChI=1S/C20H24FIN4O3/c1-12(24(2)3)20(29)10-26(11-20)19(28)14-9-25(4)18(27)8-17(14)23-16-6-5-13(22)7-15(16)21/h5-9,12,23,29H,10-11H2,1-4H3/t12-/m0/s1
InChIKeyAMEVDIRORWUVIO-LBPRGKRZSA-N
MW514.34 g/mol
LogP2.01
Rot. Bonds5

About 5-[3-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyazetidine-1-carbonyl]-4-(2-fluoro-4-iodoanilino)-1-methylpyridin-2-one

5-[3-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyazetidine-1-carbonyl]-4-(2-fluoro-4-iodoanilino)-1-methylpyridin-2-one (PubChem CID 59469169) has the molecular formula C20H24FIN4O3 and a molecular weight of 514.34 g/mol. Its IUPAC name is 5-[3-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyazetidine-1-carbonyl]-4-(2-fluoro-4-iodoanilino)-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[3-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyazetidine-1-carbonyl]-4-(2-fluoro-4-iodoanilino)-1-methylpyridin-2-one
PubChem CID59469169
Molecular FormulaC20H24FIN4O3
Molecular Weight514.34 g/mol
Exact Mass514.09
IUPAC Name5-[3-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyazetidine-1-carbonyl]-4-(2-fluoro-4-iodoanilino)-1-methylpyridin-2-one
SMILESC[C@H](N(C)C)C1(O)CN(C(=O)c2cn(C)c(=O)cc2Nc2ccc(I)cc2F)C1
InChIInChI=1S/C20H24FIN4O3/c1-12(24(2)3)20(29)10-26(11-20)19(28)14-9-25(4)18(27)8-17(14)23-16-6-5-13(22)7-15(16)21/h5-9,12,23,29H,10-11H2,1-4H3/t12-/m0/s1
InChIKeyAMEVDIRORWUVIO-LBPRGKRZSA-N
XLogP2.01
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.34
LogP ≤ 52.01
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

[3-[1-(dimethylamino)ethyl]-3-hydroxyazetidin-1-yl]-[6-(2-fluoro-4-methylanilino)-3-methylbenzotriazol-5-yl]methanone
CID 123661416
N-tert-butyl-N-[(1S)-1-[1-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridazine-3-carbonyl]-3-hydroxyazetidin-3-yl]ethyl]carbamate
CID 86631235
N-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]ethyl]acetamide
CID 59469153
acetic acid;6-[3-(1-aminoethyl)-3-hydroxyazetidine-1-carbonyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyridazin-3-one
CID 77218116
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 11213014
[3-(1-aminobutyl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone
CID 59468998
4-(2-fluoro-4-methylanilino)-1-methyl-6-oxopyridine-3-carboxamide
CID 11482748
4-[(2-fluoro-4-iodophenyl)methyl]-5-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidine-1-carbonyl]-1-methylpyridin-2-one
CID 58222213
[3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[7-fluoro-6-(2-fluoro-4-iodoanilino)-2H-benzotriazol-5-yl]methanone
CID 59469173
5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylic acid
CID 25072121
[3-(2-aminopropan-2-yl)-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]methanone
CID 59469045
4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylic acid
CID 11580925

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyazetidine-1-carbonyl]-4-(2-fluoro-4-iodoanilino)-1-methylpyridin-2-one?
The IUPAC name of 5-[3-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyazetidine-1-carbonyl]-4-(2-fluoro-4-iodoanilino)-1-methylpyridin-2-one (CID 59469169) is 5-[3-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyazetidine-1-carbonyl]-4-(2-fluoro-4-iodoanilino)-1-methylpyridin-2-one.
What is the SMILES notation for 5-[3-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyazetidine-1-carbonyl]-4-(2-fluoro-4-iodoanilino)-1-methylpyridin-2-one?
The canonical SMILES for 5-[3-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyazetidine-1-carbonyl]-4-(2-fluoro-4-iodoanilino)-1-methylpyridin-2-one is C[C@H](N(C)C)C1(O)CN(C(=O)c2cn(C)c(=O)cc2Nc2ccc(I)cc2F)C1.
What is the InChIKey of 5-[3-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyazetidine-1-carbonyl]-4-(2-fluoro-4-iodoanilino)-1-methylpyridin-2-one?
The InChIKey is AMEVDIRORWUVIO-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H24FIN4O3/c1-12(24(2)3)20(29)10-26(11-20)19(28)14-9-25(4)18(27)8-17(14)23-16-6-5-13(22)7-15(16)21/h5-9,12,23,29H,10-11H2,1-4H3/t12-/m0/s1.
What are the key properties of 5-[3-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyazetidine-1-carbonyl]-4-(2-fluoro-4-iodoanilino)-1-methylpyridin-2-one?
5-[3-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyazetidine-1-carbonyl]-4-(2-fluoro-4-iodoanilino)-1-methylpyridin-2-one has a molecular weight of 514.34 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyazetidine-1-carbonyl]-4-(2-fluoro-4-iodoanilino)-1-methylpyridin-2-one is sourced from PubChem (CID 59469169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).