1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-N-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide

C23H22N4O5S — CID 30851569

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-N-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCOc1cccc(NC(=O)c2cc(-c3ccco3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C23H22N4O5S/c1-14-21-18(23(28)24-15-5-3-6-17(11-15)31-2)12-19(20-7-4-9-32-20)25-22(21)27(26-14)16-8-10-33(29,30)13-16/h3-7,9,11-12,16H,8,10,13H2,1-2H3,(H,24,28)/t16-/m0/s1
InChIKeyFYEGMLGAKNGFJD-INIZCTEOSA-N
MW466.52 g/mol
LogP3.62
Rot. Bonds5

About 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-N-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide

1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-N-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 30851569) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-N-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-N-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
PubChem CID30851569
Molecular FormulaC23H22N4O5S
Molecular Weight466.52 g/mol
Exact Mass466.13
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-N-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCOc1cccc(NC(=O)c2cc(-c3ccco3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C23H22N4O5S/c1-14-21-18(23(28)24-15-5-3-6-17(11-15)31-2)12-19(20-7-4-9-32-20)25-22(21)27(26-14)16-8-10-33(29,30)13-16/h3-7,9,11-12,16H,8,10,13H2,1-2H3,(H,24,28)/t16-/m0/s1
InChIKeyFYEGMLGAKNGFJD-INIZCTEOSA-N
XLogP3.62
TPSA116.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 27461974
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 27461912
[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
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55571414
6-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-(3-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 25498319
6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-N-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 46540347
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
methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 27378117
1-[(3S)-1,1-dioxothiolan-3-yl]-6-(3-methoxyphenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 27461683
N-cyclopentyl-1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42111445
N-cyclohexyl-1-[(3R)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 27461637
1-[(3R)-1,1-dioxothiolan-3-yl]-4-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 95915989

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-N-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-N-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide (CID 30851569) is 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-N-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-N-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-N-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide is COc1cccc(NC(=O)c2cc(-c3ccco3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-N-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is FYEGMLGAKNGFJD-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-14-21-18(23(28)24-15-5-3-6-17(11-15)31-2)12-19(20-7-4-9-32-20)25-22(21)27(26-14)16-8-10-33(29,30)13-16/h3-7,9,11-12,16H,8,10,13H2,1-2H3,(H,24,28)/t16-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-N-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide?
1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-N-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 466.52 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-N-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 30851569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).