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

C23H21FN4O4S — CID 27461912

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NCc3ccc(F)cc3)c12
InChIInChI=1S/C23H21FN4O4S/c1-14-21-18(23(29)25-12-15-4-6-16(24)7-5-15)11-19(20-3-2-9-32-20)26-22(21)28(27-14)17-8-10-33(30,31)13-17/h2-7,9,11,17H,8,10,12-13H2,1H3,(H,25,29)/t17-/m1/s1
InChIKeyAHQAOLHGXBJOAH-QGZVFWFLSA-N
MW468.51 g/mol
LogP3.43
Rot. Bonds5

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

1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 27461912) has the molecular formula C23H21FN4O4S and a molecular weight of 468.51 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
PubChem CID27461912
Molecular FormulaC23H21FN4O4S
Molecular Weight468.51 g/mol
Exact Mass468.13
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NCc3ccc(F)cc3)c12
InChIInChI=1S/C23H21FN4O4S/c1-14-21-18(23(29)25-12-15-4-6-16(24)7-5-15)11-19(20-3-2-9-32-20)26-22(21)28(27-14)17-8-10-33(30,31)13-17/h2-7,9,11,17H,8,10,12-13H2,1H3,(H,25,29)/t17-/m1/s1
InChIKeyAHQAOLHGXBJOAH-QGZVFWFLSA-N
XLogP3.43
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 27509262
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-(furan-2-yl)-N-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 30851569
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-[(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-[(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]-3-methyl-N-(pyridin-4-ylmethyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42111530
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
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
1-[(3R)-1,1-dioxothiolan-3-yl]-4-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 95915989
6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[2-(4-fluorophenoxy)ethyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 46402507
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42111376

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of 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) is 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide is Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)NCc3ccc(F)cc3)c12.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is AHQAOLHGXBJOAH-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H21FN4O4S/c1-14-21-18(23(29)25-12-15-4-6-16(24)7-5-15)11-19(20-3-2-9-32-20)26-22(21)28(27-14)17-8-10-33(30,31)13-17/h2-7,9,11,17H,8,10,12-13H2,1H3,(H,25,29)/t17-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide?
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 468.51 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 27461912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).