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

C22H18F2N4O3S2 — CID 30851560

IUPACN-(3,4-difluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)Nc3ccc(F)c(F)c3)c12
InChIInChI=1S/C22H18F2N4O3S2/c1-12-20-15(22(29)25-13-4-5-16(23)17(24)9-13)10-18(19-3-2-7-32-19)26-21(20)28(27-12)14-6-8-33(30,31)11-14/h2-5,7,9-10,14H,6,8,11H2,1H3,(H,25,29)/t14-/m1/s1
InChIKeyMHBSRVQXOGCGIJ-CQSZACIVSA-N
MW488.54 g/mol
LogP4.36
Rot. Bonds4

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

N-(3,4-difluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 30851560) has the molecular formula C22H18F2N4O3S2 and a molecular weight of 488.54 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
PubChem CID30851560
Molecular FormulaC22H18F2N4O3S2
Molecular Weight488.54 g/mol
Exact Mass488.08
IUPAC NameN-(3,4-difluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)Nc3ccc(F)c(F)c3)c12
InChIInChI=1S/C22H18F2N4O3S2/c1-12-20-15(22(29)25-13-4-5-16(23)17(24)9-13)10-18(19-3-2-7-32-19)26-21(20)28(27-12)14-6-8-33(30,31)11-14/h2-5,7,9-10,14H,6,8,11H2,1H3,(H,25,29)/t14-/m1/s1
InChIKeyMHBSRVQXOGCGIJ-CQSZACIVSA-N
XLogP4.36
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[(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-(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
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-[(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
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-N-(3,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42917513
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 32903006
6-cyclopropyl-N-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 46809415
6-cyclopropyl-N-(3,5-difluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 25495078

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of 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) is N-(3,4-difluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-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)Nc3ccc(F)c(F)c3)c12.
What is the InChIKey of N-(3,4-difluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is MHBSRVQXOGCGIJ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H18F2N4O3S2/c1-12-20-15(22(29)25-13-4-5-16(23)17(24)9-13)10-18(19-3-2-7-32-19)26-21(20)28(27-12)14-6-8-33(30,31)11-14/h2-5,7,9-10,14H,6,8,11H2,1H3,(H,25,29)/t14-/m1/s1.
What are the key properties of N-(3,4-difluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?
N-(3,4-difluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 488.54 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 30851560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).