1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

C22H24N6O3S2 — CID 42111494

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCCCn3ccnc3)c12
InChIInChI=1S/C22H24N6O3S2/c1-15-20-17(22(29)24-6-3-8-27-9-7-23-14-27)12-18(19-4-2-10-32-19)25-21(20)28(26-15)16-5-11-33(30,31)13-16/h2,4,7,9-10,12,14,16H,3,5-6,8,11,13H2,1H3,(H,24,29)/t16-/m1/s1
InChIKeyCBPMAFVLQSRJTF-MRXNPFEDSA-N
MW484.61 g/mol
LogP2.84
Rot. Bonds7

About 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 42111494) has the molecular formula C22H24N6O3S2 and a molecular weight of 484.61 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
PubChem CID42111494
Molecular FormulaC22H24N6O3S2
Molecular Weight484.61 g/mol
Exact Mass484.14
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCCCn3ccnc3)c12
InChIInChI=1S/C22H24N6O3S2/c1-15-20-17(22(29)24-6-3-8-27-9-7-23-14-27)12-18(19-4-2-10-32-19)25-21(20)28(26-15)16-5-11-33(30,31)13-16/h2,4,7,9-10,12,14,16H,3,5-6,8,11,13H2,1H3,(H,24,29)/t16-/m1/s1
InChIKeyCBPMAFVLQSRJTF-MRXNPFEDSA-N
XLogP2.84
TPSA111.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
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
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-[(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-[(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
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42111376
1,3-dimethyl-N-[3-(methylamino)propyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 119432081
1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-fluorophenyl)-3-methyl-N-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 27461588
1-[(3S)-1,1-dioxothiolan-3-yl]-6-(3-methoxyphenyl)-3-methyl-N-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 27461712
1-[(3R)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methyl-N-(pyridin-3-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 42111450

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of 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) is 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCCCn3ccnc3)c12.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is CBPMAFVLQSRJTF-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24N6O3S2/c1-15-20-17(22(29)24-6-3-8-27-9-7-23-14-27)12-18(19-4-2-10-32-19)25-21(20)28(26-15)16-5-11-33(30,31)13-16/h2,4,7,9-10,12,14,16H,3,5-6,8,11,13H2,1H3,(H,24,29)/t16-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 484.61 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-imidazol-1-ylpropyl)-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 42111494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).