6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylic acid

C10H9BrFN3O5S — CID 168677329

IUPAC6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nc(Br)cnc1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C10H9BrFN3O5S/c11-6-2-13-9(8(14-6)10(17)18)15-3-5(1-7(15)16)4-21(12,19)20/h2,5H,1,3-4H2,(H,17,18)
InChIKeyYUHFXIWEUSUMJA-UHFFFAOYSA-N
MW382.17 g/mol
LogP0.59
Rot. Bonds4

About 6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylic acid

6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 168677329) has the molecular formula C10H9BrFN3O5S and a molecular weight of 382.17 g/mol. Its IUPAC name is 6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylic acid
PubChem CID168677329
Molecular FormulaC10H9BrFN3O5S
Molecular Weight382.17 g/mol
Exact Mass380.94
IUPAC Name6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nc(Br)cnc1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C10H9BrFN3O5S/c11-6-2-13-9(8(14-6)10(17)18)15-3-5(1-7(15)16)4-21(12,19)20/h2,5H,1,3-4H2,(H,17,18)
InChIKeyYUHFXIWEUSUMJA-UHFFFAOYSA-N
XLogP0.59
TPSA117.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.17
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylic acid (CID 168677329) is 6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylic acid is O=C(O)c1nc(Br)cnc1N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of 6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is YUHFXIWEUSUMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN3O5S/c11-6-2-13-9(8(14-6)10(17)18)15-3-5(1-7(15)16)4-21(12,19)20/h2,5H,1,3-4H2,(H,17,18).
What are the key properties of 6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylic acid?
6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 382.17 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 168677329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).