4-[3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide

C22H27F3N4O2S — CID 177005999

IUPAC4-[3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide
SMILESCc1c(N2CCC(CN(C)C3CCC3)C2)cc(F)c(S(=O)(=O)Nc2cccc(F)n2)c1F
InChIInChI=1S/C22H27F3N4O2S/c1-14-18(29-10-9-15(13-29)12-28(2)16-5-3-6-16)11-17(23)22(21(14)25)32(30,31)27-20-8-4-7-19(24)26-20/h4,7-8,11,15-16H,3,5-6,9-10,12-13H2,1-2H3,(H,26,27)
InChIKeyYIKMSCYUJBGWLU-UHFFFAOYSA-N
MW468.55 g/mol
LogP3.92
Rot. Bonds7

About 4-[3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide

4-[3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide (PubChem CID 177005999) has the molecular formula C22H27F3N4O2S and a molecular weight of 468.55 g/mol. Its IUPAC name is 4-[3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide
PubChem CID177005999
Molecular FormulaC22H27F3N4O2S
Molecular Weight468.55 g/mol
Exact Mass468.18
IUPAC Name4-[3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide
SMILESCc1c(N2CCC(CN(C)C3CCC3)C2)cc(F)c(S(=O)(=O)Nc2cccc(F)n2)c1F
InChIInChI=1S/C22H27F3N4O2S/c1-14-18(29-10-9-15(13-29)12-28(2)16-5-3-6-16)11-17(23)22(21(14)25)32(30,31)27-20-8-4-7-19(24)26-20/h4,7-8,11,15-16H,3,5-6,9-10,12-13H2,1-2H3,(H,26,27)
InChIKeyYIKMSCYUJBGWLU-UHFFFAOYSA-N
XLogP3.92
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide?
The IUPAC name of 4-[3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide (CID 177005999) is 4-[3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-[3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide?
The canonical SMILES for 4-[3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide is Cc1c(N2CCC(CN(C)C3CCC3)C2)cc(F)c(S(=O)(=O)Nc2cccc(F)n2)c1F.
What is the InChIKey of 4-[3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide?
The InChIKey is YIKMSCYUJBGWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O2S/c1-14-18(29-10-9-15(13-29)12-28(2)16-5-3-6-16)11-17(23)22(21(14)25)32(30,31)27-20-8-4-7-19(24)26-20/h4,7-8,11,15-16H,3,5-6,9-10,12-13H2,1-2H3,(H,26,27).
What are the key properties of 4-[3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide?
4-[3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide has a molecular weight of 468.55 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 177005999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).