(3S)-3-[6-[5-(6-amino-3-pyridinyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H20N6O3 — CID 171577719

IUPAC(3S)-3-[6-[5-(6-amino-3-pyridinyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1ncc(-c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)c1-c1ccc(N)nc1
InChIInChI=1S/C22H20N6O3/c1-27-20(13-3-6-18(23)24-9-13)16(10-25-27)12-2-4-15-14(8-12)11-28(22(15)31)17-5-7-19(29)26-21(17)30/h2-4,6,8-10,17H,5,7,11H2,1H3,(H2,23,24)(H,26,29,30)/t17-/m0/s1
InChIKeyUSOQCNOPZNNQNX-KRWDZBQOSA-N
MW416.44 g/mol
LogP1.49
Rot. Bonds3

About (3S)-3-[6-[5-(6-amino-3-pyridinyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[5-(6-amino-3-pyridinyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171577719) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is (3S)-3-[6-[5-(6-amino-3-pyridinyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[6-[5-(6-amino-3-pyridinyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171577719
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name(3S)-3-[6-[5-(6-amino-3-pyridinyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1ncc(-c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)c1-c1ccc(N)nc1
InChIInChI=1S/C22H20N6O3/c1-27-20(13-3-6-18(23)24-9-13)16(10-25-27)12-2-4-15-14(8-12)11-28(22(15)31)17-5-7-19(29)26-21(17)30/h2-4,6,8-10,17H,5,7,11H2,1H3,(H2,23,24)(H,26,29,30)/t17-/m0/s1
InChIKeyUSOQCNOPZNNQNX-KRWDZBQOSA-N
XLogP1.49
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 51.49
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

3-[6-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075676
3-[6-[5-(5-amino-3-pyridinyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075603
3-[6-[5-(5-chlorothiophen-2-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075422
3-[6-[5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171074995
3-[6-[5-[4-(difluoromethyl)phenyl]-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577590
3-[6-[1-methyl-5-(3-methylbenzimidazol-5-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075395
(3S)-3-[6-[5-(1-tert-butylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577422
3-[6-(5-cyclopropyl-1-methylpyrazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075201
3-[6-[1-methyl-5-(2-phenylphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075683
3-[6-[5-(2,4-dichlorophenyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075186
3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylpyrazol-5-yl]benzamide
CID 171075340
4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylpyrazol-5-yl]-N,N-dimethylbenzamide
CID 171075823

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[5-(6-amino-3-pyridinyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[6-[5-(6-amino-3-pyridinyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171577719) is (3S)-3-[6-[5-(6-amino-3-pyridinyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[6-[5-(6-amino-3-pyridinyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[6-[5-(6-amino-3-pyridinyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1ncc(-c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)c1-c1ccc(N)nc1.
What is the InChIKey of (3S)-3-[6-[5-(6-amino-3-pyridinyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is USOQCNOPZNNQNX-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-27-20(13-3-6-18(23)24-9-13)16(10-25-27)12-2-4-15-14(8-12)11-28(22(15)31)17-5-7-19(29)26-21(17)30/h2-4,6,8-10,17H,5,7,11H2,1H3,(H2,23,24)(H,26,29,30)/t17-/m0/s1.
What are the key properties of (3S)-3-[6-[5-(6-amino-3-pyridinyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[6-[5-(6-amino-3-pyridinyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 416.44 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[5-(6-amino-3-pyridinyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171577719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).