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

C24H25N5O4S — CID 27461974

IUPACN-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)Nc3ccc(N(C)C)cc3)c12
InChIInChI=1S/C24H25N5O4S/c1-15-22-19(24(30)25-16-6-8-17(9-7-16)28(2)3)13-20(21-5-4-11-33-21)26-23(22)29(27-15)18-10-12-34(31,32)14-18/h4-9,11,13,18H,10,12,14H2,1-3H3,(H,25,30)/t18-/m0/s1
InChIKeyJFOTZBYOPDAEOI-SFHVURJKSA-N
MW479.56 g/mol
LogP3.68
Rot. Bonds5

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

N-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 27461974) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
PubChem CID27461974
Molecular FormulaC24H25N5O4S
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC NameN-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)Nc3ccc(N(C)C)cc3)c12
InChIInChI=1S/C24H25N5O4S/c1-15-22-19(24(30)25-16-6-8-17(9-7-16)28(2)3)13-20(21-5-4-11-33-21)26-23(22)29(27-15)18-10-12-34(31,32)14-18/h4-9,11,13,18H,10,12,14H2,1-3H3,(H,25,30)/t18-/m0/s1
InChIKeyJFOTZBYOPDAEOI-SFHVURJKSA-N
XLogP3.68
TPSA110.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-N-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 30851569
[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
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
6-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-(3-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 25498319
1-[(3R)-1,1-dioxothiolan-3-yl]-4-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 95915989
6-(furan-2-yl)-1,3-dimethyl-N-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 16609317
6-cyclopropyl-N-(3,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42917513
6-cyclopropyl-N-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 46809415
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
N-[4-(dimethylamino)phenyl]-6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 17496786
6-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-N-(4-piperidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 41184630

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of 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) is N-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-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)Nc3ccc(N(C)C)cc3)c12.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is JFOTZBYOPDAEOI-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25N5O4S/c1-15-22-19(24(30)25-16-6-8-17(9-7-16)28(2)3)13-20(21-5-4-11-33-21)26-23(22)29(27-15)18-10-12-34(31,32)14-18/h4-9,11,13,18H,10,12,14H2,1-3H3,(H,25,30)/t18-/m0/s1.
What are the key properties of N-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide?
N-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 479.56 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 27461974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).