[1-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C10H9FIN5O3S — CID 168677457

IUPAC[1-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1ncnc2n[nH]c(I)c12
InChIInChI=1S/C10H9FIN5O3S/c11-21(19,20)3-5-1-6(18)17(2-5)10-7-8(12)15-16-9(7)13-4-14-10/h4-5H,1-3H2,(H,13,14,15,16)
InChIKeyOQTBLJSLGVYACT-UHFFFAOYSA-N
MW425.18 g/mol
LogP0.61
Rot. Bonds3

About [1-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168677457) has the molecular formula C10H9FIN5O3S and a molecular weight of 425.18 g/mol. Its IUPAC name is [1-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168677457
Molecular FormulaC10H9FIN5O3S
Molecular Weight425.18 g/mol
Exact Mass424.95
IUPAC Name[1-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1ncnc2n[nH]c(I)c12
InChIInChI=1S/C10H9FIN5O3S/c11-21(19,20)3-5-1-6(18)17(2-5)10-7-8(12)15-16-9(7)13-4-14-10/h4-5H,1-3H2,(H,13,14,15,16)
InChIKeyOQTBLJSLGVYACT-UHFFFAOYSA-N
XLogP0.61
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.18
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 168677386
[1-(4-bromo-5-methyl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676235
[1-(2-chloro-5-iodo-4-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676959
[1-(3,5-dibromo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677358
[1-(3-bromo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677375
(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methanesulfonyl fluoride
CID 168677760
[1-(5-chloro-3-fluoro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676808
[1-(3-amino-5-chloro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677543
[1-(3-bromo-5-chloro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677367
[5-oxo-1-(7H-purin-6-yl)pyrrolidin-3-yl]methanesulfonamide
CID 168683385
4-(aminomethyl)-1-(2H-triazolo[4,5-d]pyrimidin-7-yl)pyrrolidin-2-one
CID 168661466
[5-oxo-1-(6-phenyl-3-pyridinyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677109

Frequently Asked Questions

What is the IUPAC name of [1-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168677457) is [1-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is O=C1CC(CS(=O)(=O)F)CN1c1ncnc2n[nH]c(I)c12.
What is the InChIKey of [1-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is OQTBLJSLGVYACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FIN5O3S/c11-21(19,20)3-5-1-6(18)17(2-5)10-7-8(12)15-16-9(7)13-4-14-10/h4-5H,1-3H2,(H,13,14,15,16).
What are the key properties of [1-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 425.18 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168677457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).