(3S)-3-[5-[4-(6-amino-4,5-dimethyl-2-pyridinyl)-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione

C21H19FN4O4 — CID 172581342

IUPAC(3S)-3-[5-[4-(6-amino-4,5-dimethyl-2-pyridinyl)-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione
SMILESCc1cc(-c2ccc(-c3cn([C@H]4CCC(=O)NC4=O)c(=O)o3)c(F)c2)nc(N)c1C
InChIInChI=1S/C21H19FN4O4/c1-10-7-15(24-19(23)11(10)2)12-3-4-13(14(22)8-12)17-9-26(21(29)30-17)16-5-6-18(27)25-20(16)28/h3-4,7-9,16H,5-6H2,1-2H3,(H2,23,24)(H,25,27,28)/t16-/m0/s1
InChIKeyPKEKMIKJWMHBLO-INIZCTEOSA-N
MW410.41 g/mol
LogP2.49
Rot. Bonds3

About (3S)-3-[5-[4-(6-amino-4,5-dimethyl-2-pyridinyl)-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione

(3S)-3-[5-[4-(6-amino-4,5-dimethyl-2-pyridinyl)-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione (PubChem CID 172581342) has the molecular formula C21H19FN4O4 and a molecular weight of 410.41 g/mol. Its IUPAC name is (3S)-3-[5-[4-(6-amino-4,5-dimethyl-2-pyridinyl)-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[5-[4-(6-amino-4,5-dimethyl-2-pyridinyl)-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione
PubChem CID172581342
Molecular FormulaC21H19FN4O4
Molecular Weight410.41 g/mol
Exact Mass410.14
IUPAC Name(3S)-3-[5-[4-(6-amino-4,5-dimethyl-2-pyridinyl)-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione
SMILESCc1cc(-c2ccc(-c3cn([C@H]4CCC(=O)NC4=O)c(=O)o3)c(F)c2)nc(N)c1C
InChIInChI=1S/C21H19FN4O4/c1-10-7-15(24-19(23)11(10)2)12-3-4-13(14(22)8-12)17-9-26(21(29)30-17)16-5-6-18(27)25-20(16)28/h3-4,7-9,16H,5-6H2,1-2H3,(H2,23,24)(H,25,27,28)/t16-/m0/s1
InChIKeyPKEKMIKJWMHBLO-INIZCTEOSA-N
XLogP2.49
TPSA120.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[5-[4-[6-amino-4-methyl-5-(oxan-4-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione
CID 176935483
3-[(1R)-6-(6-amino-5-isocyano-4-methyl-2-pyridinyl)-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165386856
5-(6-amino-4,5-dimethyl-2-pyridinyl)-4-fluoro-3-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170077007
3-[6-[2-(2-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075791
3-[6-[2-(2-fluoro-4-methylphenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075108
3-[6-[2-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075702
3-[6-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170077066
3-(4-fluoro-3-methyl-5-propan-2-ylindol-1-yl)piperidine-2,6-dione
CID 170953295
3-[6-[1-methyl-2-(4-methylcyclohexyl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577588
2-(2,6-dioxopiperidin-3-yl)-4-fluoro-7-methylisoindole-1,3-dione
CID 131999738
3-[6-(6-amino-3-methyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170077033
3-[6-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577605

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[4-(6-amino-4,5-dimethyl-2-pyridinyl)-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[5-[4-(6-amino-4,5-dimethyl-2-pyridinyl)-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione (CID 172581342) is (3S)-3-[5-[4-(6-amino-4,5-dimethyl-2-pyridinyl)-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[5-[4-(6-amino-4,5-dimethyl-2-pyridinyl)-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[5-[4-(6-amino-4,5-dimethyl-2-pyridinyl)-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione is Cc1cc(-c2ccc(-c3cn([C@H]4CCC(=O)NC4=O)c(=O)o3)c(F)c2)nc(N)c1C.
What is the InChIKey of (3S)-3-[5-[4-(6-amino-4,5-dimethyl-2-pyridinyl)-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione?
The InChIKey is PKEKMIKJWMHBLO-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19FN4O4/c1-10-7-15(24-19(23)11(10)2)12-3-4-13(14(22)8-12)17-9-26(21(29)30-17)16-5-6-18(27)25-20(16)28/h3-4,7-9,16H,5-6H2,1-2H3,(H2,23,24)(H,25,27,28)/t16-/m0/s1.
What are the key properties of (3S)-3-[5-[4-(6-amino-4,5-dimethyl-2-pyridinyl)-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione?
(3S)-3-[5-[4-(6-amino-4,5-dimethyl-2-pyridinyl)-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione has a molecular weight of 410.41 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[4-(6-amino-4,5-dimethyl-2-pyridinyl)-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 172581342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).