5-[[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]methyl]pyridin-2-amine;formic acid

C17H19F2N3O4S — CID 171711101

IUPAC5-[[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]methyl]pyridin-2-amine;formic acid
SMILESNc1ccc(CC2CCN(S(=O)(=O)c3c(F)cccc3F)C2)cn1.O=CO
InChIInChI=1S/C16H17F2N3O2S.CH2O2/c17-13-2-1-3-14(18)16(13)24(22,23)21-7-6-12(10-21)8-11-4-5-15(19)20-9-11;2-1-3/h1-5,9,12H,6-8,10H2,(H2,19,20);1H,(H,2,3)
InChIKeyYSHOYASYRZWIOV-UHFFFAOYSA-N
MW399.42 g/mol
LogP1.90
Rot. Bonds4

About 5-[[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]methyl]pyridin-2-amine;formic acid

5-[[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]methyl]pyridin-2-amine;formic acid (PubChem CID 171711101) has the molecular formula C17H19F2N3O4S and a molecular weight of 399.42 g/mol. Its IUPAC name is 5-[[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]methyl]pyridin-2-amine;formic acid.

Molecular Properties

Compound Name5-[[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]methyl]pyridin-2-amine;formic acid
PubChem CID171711101
Molecular FormulaC17H19F2N3O4S
Molecular Weight399.42 g/mol
Exact Mass399.11
IUPAC Name5-[[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]methyl]pyridin-2-amine;formic acid
SMILESNc1ccc(CC2CCN(S(=O)(=O)c3c(F)cccc3F)C2)cn1.O=CO
InChIInChI=1S/C16H17F2N3O2S.CH2O2/c17-13-2-1-3-14(18)16(13)24(22,23)21-7-6-12(10-21)8-11-4-5-15(19)20-9-11;2-1-3/h1-5,9,12H,6-8,10H2,(H2,19,20);1H,(H,2,3)
InChIKeyYSHOYASYRZWIOV-UHFFFAOYSA-N
XLogP1.90
TPSA113.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(trifluoromethyl)pyridin-2-yl]benzenesulfonamide
CID 2815858
4-isobutyl-N-2-pyridinylbenzenesulfonamide
CID 778274
4-Fluoro-N-(5-methyl-pyridin-2-yl)-benzenesulfonamide
CID 793818
N-(4-methyl-2-pyridinyl)-4-pentylbenzenesulfonamide
CID 2810608
5-[2-Fluoro-4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]pyridin-2-amine
CID 90312624
4-(2-methylpropyl)-N-(4-methylpyridin-2-yl)benzenesulfonamide
CID 768838
4-cyclohexyl-N-pyridin-2-ylbenzenesulfonamide
CID 778356
N-[(4-fluorophenyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 2464449
4-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylpyridin-2-amine
CID 118740198
4-fluoro-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide
CID 139196525
3,4-difluoro-N-(4-methylpyridin-2-yl)benzenesulfonamide
CID 6465750
3,5-difluoro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzenesulfonamide
CID 35389075

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]methyl]pyridin-2-amine;formic acid?
The IUPAC name of 5-[[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]methyl]pyridin-2-amine;formic acid (CID 171711101) is 5-[[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]methyl]pyridin-2-amine;formic acid.
What is the SMILES notation for 5-[[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]methyl]pyridin-2-amine;formic acid?
The canonical SMILES for 5-[[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]methyl]pyridin-2-amine;formic acid is Nc1ccc(CC2CCN(S(=O)(=O)c3c(F)cccc3F)C2)cn1.O=CO.
What is the InChIKey of 5-[[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]methyl]pyridin-2-amine;formic acid?
The InChIKey is YSHOYASYRZWIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O2S.CH2O2/c17-13-2-1-3-14(18)16(13)24(22,23)21-7-6-12(10-21)8-11-4-5-15(19)20-9-11;2-1-3/h1-5,9,12H,6-8,10H2,(H2,19,20);1H,(H,2,3).
What are the key properties of 5-[[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]methyl]pyridin-2-amine;formic acid?
5-[[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]methyl]pyridin-2-amine;formic acid has a molecular weight of 399.42 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]methyl]pyridin-2-amine;formic acid is sourced from PubChem (CID 171711101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).