[1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone

C21H25N5O4S — CID 27461815

IUPAC[1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)N3CCN(C)CC3)c12
InChIInChI=1S/C21H25N5O4S/c1-14-19-16(21(27)25-8-6-24(2)7-9-25)12-17(18-4-3-10-30-18)22-20(19)26(23-14)15-5-11-31(28,29)13-15/h3-4,10,12,15H,5-9,11,13H2,1-2H3/t15-/m0/s1
InChIKeyYTBVKVFHGQHEHS-HNNXBMFYSA-N
MW443.53 g/mol
LogP1.75
Rot. Bonds3

About [1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone

[1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 27461815) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is [1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID27461815
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name[1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)N3CCN(C)CC3)c12
InChIInChI=1S/C21H25N5O4S/c1-14-19-16(21(27)25-8-6-24(2)7-9-25)12-17(18-4-3-10-30-18)22-20(19)26(23-14)15-5-11-31(28,29)13-15/h3-4,10,12,15H,5-9,11,13H2,1-2H3/t15-/m0/s1
InChIKeyYTBVKVFHGQHEHS-HNNXBMFYSA-N
XLogP1.75
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 27461724
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]-4-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 95915989
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-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 27461912
3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]methanone
CID 42111374
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-[(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-[1-[(3R)-1,1-dioxothiolan-3-yl]-6-(4-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl]piperidine-4-carboxamide
CID 27461481
(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 55501194
azepan-1-yl-[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl]methanone
CID 35184700
2,3-dihydroindol-1-yl-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]methanone
CID 42111414

Frequently Asked Questions

What is the IUPAC name of [1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [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) is [1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone is Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)N3CCN(C)CC3)c12.
What is the InChIKey of [1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is YTBVKVFHGQHEHS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-14-19-16(21(27)25-8-6-24(2)7-9-25)12-17(18-4-3-10-30-18)22-20(19)26(23-14)15-5-11-31(28,29)13-15/h3-4,10,12,15H,5-9,11,13H2,1-2H3/t15-/m0/s1.
What are the key properties of [1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone?
[1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 443.53 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 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)-3-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 27461815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).