[1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone

C22H26N4O3S2 — CID 42111465

IUPAC[1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N3CCC[C@H](C)C3)c12
InChIInChI=1S/C22H26N4O3S2/c1-14-5-3-8-25(12-14)22(27)17-11-18(19-6-4-9-30-19)23-21-20(17)15(2)24-26(21)16-7-10-31(28,29)13-16/h4,6,9,11,14,16H,3,5,7-8,10,12-13H2,1-2H3/t14-,16-/m0/s1
InChIKeyUEAWTBMHLMGQLV-HOCLYGCPSA-N
MW458.61 g/mol
LogP3.70
Rot. Bonds3

About [1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone

[1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone (PubChem CID 42111465) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is [1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
PubChem CID42111465
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC Name[1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N3CCC[C@H](C)C3)c12
InChIInChI=1S/C22H26N4O3S2/c1-14-5-3-8-25(12-14)22(27)17-11-18(19-6-4-9-30-19)23-21-20(17)15(2)24-26(21)16-7-10-31(28,29)13-16/h4,6,9,11,14,16H,3,5,7-8,10,12-13H2,1-2H3/t14-,16-/m0/s1
InChIKeyUEAWTBMHLMGQLV-HOCLYGCPSA-N
XLogP3.70
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone with MolForge

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-N-[(1R,2R)-2-methylcyclohexyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42111498
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[(1S,2S)-2-methylcyclohexyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 51867188
1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-N-(pyridin-4-ylmethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42111530
1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-N-(2-phenylethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42111514
N-(3,4-difluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 30851560
[1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 27461724
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42111491
[1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 27461815
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42111494
(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 111758269
3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]methanone
CID 42111374
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-6-(4-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl]piperidine-4-carboxamide
CID 27461481

Frequently Asked Questions

What is the IUPAC name of [1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The IUPAC name of [1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone (CID 42111465) is [1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The canonical SMILES for [1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone is Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N3CCC[C@H](C)C3)c12.
What is the InChIKey of [1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The InChIKey is UEAWTBMHLMGQLV-HOCLYGCPSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-14-5-3-8-25(12-14)22(27)17-11-18(19-6-4-9-30-19)23-21-20(17)15(2)24-26(21)16-7-10-31(28,29)13-16/h4,6,9,11,14,16H,3,5,7-8,10,12-13H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of [1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
[1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone has a molecular weight of 458.61 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 42111465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).