2,5-difluoro-N-[2-fluoro-3-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide

C28H26F3N5O2S — CID 66729459

IUPAC2,5-difluoro-N-[2-fluoro-3-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide
SMILESCN1C2CCC1CC(n1cc(-c3ccncc3)c(-c3cccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)n1)C2
InChIInChI=1S/C28H26F3N5O2S/c1-35-19-6-7-20(35)15-21(14-19)36-16-23(17-9-11-32-12-10-17)28(33-36)22-3-2-4-25(27(22)31)34-39(37,38)26-13-18(29)5-8-24(26)30/h2-5,8-13,16,19-21,34H,6-7,14-15H2,1H3
InChIKeyUFRMACHQKJCACQ-UHFFFAOYSA-N
MW553.61 g/mol
LogP5.63
Rot. Bonds6

About 2,5-difluoro-N-[2-fluoro-3-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide

2,5-difluoro-N-[2-fluoro-3-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide (PubChem CID 66729459) has the molecular formula C28H26F3N5O2S and a molecular weight of 553.61 g/mol. Its IUPAC name is 2,5-difluoro-N-[2-fluoro-3-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-[2-fluoro-3-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide
PubChem CID66729459
Molecular FormulaC28H26F3N5O2S
Molecular Weight553.61 g/mol
Exact Mass553.18
IUPAC Name2,5-difluoro-N-[2-fluoro-3-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide
SMILESCN1C2CCC1CC(n1cc(-c3ccncc3)c(-c3cccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)n1)C2
InChIInChI=1S/C28H26F3N5O2S/c1-35-19-6-7-20(35)15-21(14-19)36-16-23(17-9-11-32-12-10-17)28(33-36)22-3-2-4-25(27(22)31)34-39(37,38)26-13-18(29)5-8-24(26)30/h2-5,8-13,16,19-21,34H,6-7,14-15H2,1H3
InChIKeyUFRMACHQKJCACQ-UHFFFAOYSA-N
XLogP5.63
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.61
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,5-difluoro-N-[2-fluoro-3-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[2-fluoro-3-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-[2-fluoro-3-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide (CID 66729459) is 2,5-difluoro-N-[2-fluoro-3-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-N-[2-fluoro-3-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-N-[2-fluoro-3-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide is CN1C2CCC1CC(n1cc(-c3ccncc3)c(-c3cccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)n1)C2.
What is the InChIKey of 2,5-difluoro-N-[2-fluoro-3-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide?
The InChIKey is UFRMACHQKJCACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O2S/c1-35-19-6-7-20(35)15-21(14-19)36-16-23(17-9-11-32-12-10-17)28(33-36)22-3-2-4-25(27(22)31)34-39(37,38)26-13-18(29)5-8-24(26)30/h2-5,8-13,16,19-21,34H,6-7,14-15H2,1H3.
What are the key properties of 2,5-difluoro-N-[2-fluoro-3-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide?
2,5-difluoro-N-[2-fluoro-3-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide has a molecular weight of 553.61 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[2-fluoro-3-[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 66729459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).