(4S)-4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid

C15H22F2N4O4S — CID 139416467

IUPAC(4S)-4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
SMILESCC1(C)C[C@@H](CC(F)(F)CNc2cccc(S(N)(=O)=O)n2)CN1C(=O)O
InChIInChI=1S/C15H22F2N4O4S/c1-14(2)6-10(8-21(14)13(22)23)7-15(16,17)9-19-11-4-3-5-12(20-11)26(18,24)25/h3-5,10H,6-9H2,1-2H3,(H,19,20)(H,22,23)(H2,18,24,25)/t10-/m0/s1
InChIKeyISGGXHZCDUOXLW-JTQLQIEISA-N
MW392.43 g/mol
LogP1.94
Rot. Bonds6

About (4S)-4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid

(4S)-4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (PubChem CID 139416467) has the molecular formula C15H22F2N4O4S and a molecular weight of 392.43 g/mol. Its IUPAC name is (4S)-4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
PubChem CID139416467
Molecular FormulaC15H22F2N4O4S
Molecular Weight392.43 g/mol
Exact Mass392.13
IUPAC Name(4S)-4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
SMILESCC1(C)C[C@@H](CC(F)(F)CNc2cccc(S(N)(=O)=O)n2)CN1C(=O)O
InChIInChI=1S/C15H22F2N4O4S/c1-14(2)6-10(8-21(14)13(22)23)7-15(16,17)9-19-11-4-3-5-12(20-11)26(18,24)25/h3-5,10H,6-9H2,1-2H3,(H,19,20)(H,22,23)(H2,18,24,25)/t10-/m0/s1
InChIKeyISGGXHZCDUOXLW-JTQLQIEISA-N
XLogP1.94
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The IUPAC name of (4S)-4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid (CID 139416467) is (4S)-4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (4S)-4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (4S)-4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is CC1(C)C[C@@H](CC(F)(F)CNc2cccc(S(N)(=O)=O)n2)CN1C(=O)O.
What is the InChIKey of (4S)-4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
The InChIKey is ISGGXHZCDUOXLW-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22F2N4O4S/c1-14(2)6-10(8-21(14)13(22)23)7-15(16,17)9-19-11-4-3-5-12(20-11)26(18,24)25/h3-5,10H,6-9H2,1-2H3,(H,19,20)(H,22,23)(H2,18,24,25)/t10-/m0/s1.
What are the key properties of (4S)-4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid?
(4S)-4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid has a molecular weight of 392.43 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2,2-difluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139416467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).