1-(4,5-diamino-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride

C9H11FN4O3S — CID 168716158

IUPAC1-(4,5-diamino-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESNc1cncc(N2CC(S(=O)(=O)F)CC2=O)c1N
InChIInChI=1S/C9H11FN4O3S/c10-18(16,17)5-1-8(15)14(4-5)7-3-13-2-6(11)9(7)12/h2-3,5H,1,4,11H2,(H2,12,13)
InChIKeyPOJJHTAXZPUQFG-UHFFFAOYSA-N
MW274.28 g/mol
LogP-0.35
Rot. Bonds2

About 1-(4,5-diamino-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride

1-(4,5-diamino-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168716158) has the molecular formula C9H11FN4O3S and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-(4,5-diamino-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-(4,5-diamino-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168716158
Molecular FormulaC9H11FN4O3S
Molecular Weight274.28 g/mol
Exact Mass274.05
IUPAC Name1-(4,5-diamino-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESNc1cncc(N2CC(S(=O)(=O)F)CC2=O)c1N
InChIInChI=1S/C9H11FN4O3S/c10-18(16,17)5-1-8(15)14(4-5)7-3-13-2-6(11)9(7)12/h2-3,5H,1,4,11H2,(H2,12,13)
InChIKeyPOJJHTAXZPUQFG-UHFFFAOYSA-N
XLogP-0.35
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4,5-diamino-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677754
1-(4-iodo-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715715
1-(2-amino-5-chloro-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714295
4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 168715696
5-oxo-1-(2,4,5-trichlorophenyl)pyrrolidine-3-sulfonyl fluoride
CID 168715174
1-(2-bromo-5-chloro-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715944
1-(3-amino-5-chloro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715947
1-(4-amino-3,5-dichlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715550
1-(2-amino-5-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715645
1-(6-chloro-4-methyl-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714532
[1-(4-amino-5-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677750
1-(2-bromo-6-chloro-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715135

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-diamino-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-(4,5-diamino-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168716158) is 1-(4,5-diamino-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-(4,5-diamino-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-(4,5-diamino-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride is Nc1cncc(N2CC(S(=O)(=O)F)CC2=O)c1N.
What is the InChIKey of 1-(4,5-diamino-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is POJJHTAXZPUQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN4O3S/c10-18(16,17)5-1-8(15)14(4-5)7-3-13-2-6(11)9(7)12/h2-3,5H,1,4,11H2,(H2,12,13).
What are the key properties of 1-(4,5-diamino-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
1-(4,5-diamino-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 274.28 g/mol, XLogP of -0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-diamino-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168716158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).