2,5-difluoro-N-[2-fluoro-3-[4-(2-fluoro-4-pyridinyl)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide

C25H20F4N4O3S — CID 56654440

IUPAC2,5-difluoro-N-[2-fluoro-3-[4-(2-fluoro-4-pyridinyl)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nn(C3CCOCC3)cc2-c2ccnc(F)c2)c1F)c1cc(F)ccc1F
InChIInChI=1S/C25H20F4N4O3S/c26-16-4-5-20(27)22(13-16)37(34,35)32-21-3-1-2-18(24(21)29)25-19(15-6-9-30-23(28)12-15)14-33(31-25)17-7-10-36-11-8-17/h1-6,9,12-14,17,32H,7-8,10-11H2
InChIKeyMYSFVPHRQMHZMX-UHFFFAOYSA-N
MW532.52 g/mol
LogP5.32
Rot. Bonds6

About 2,5-difluoro-N-[2-fluoro-3-[4-(2-fluoro-4-pyridinyl)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide

2,5-difluoro-N-[2-fluoro-3-[4-(2-fluoro-4-pyridinyl)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide (PubChem CID 56654440) has the molecular formula C25H20F4N4O3S and a molecular weight of 532.52 g/mol. Its IUPAC name is 2,5-difluoro-N-[2-fluoro-3-[4-(2-fluoro-4-pyridinyl)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-[2-fluoro-3-[4-(2-fluoro-4-pyridinyl)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide
PubChem CID56654440
Molecular FormulaC25H20F4N4O3S
Molecular Weight532.52 g/mol
Exact Mass532.12
IUPAC Name2,5-difluoro-N-[2-fluoro-3-[4-(2-fluoro-4-pyridinyl)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nn(C3CCOCC3)cc2-c2ccnc(F)c2)c1F)c1cc(F)ccc1F
InChIInChI=1S/C25H20F4N4O3S/c26-16-4-5-20(27)22(13-16)37(34,35)32-21-3-1-2-18(24(21)29)25-19(15-6-9-30-23(28)12-15)14-33(31-25)17-7-10-36-11-8-17/h1-6,9,12-14,17,32H,7-8,10-11H2
InChIKeyMYSFVPHRQMHZMX-UHFFFAOYSA-N
XLogP5.32
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.52
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(6-Tert-butyl-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11497883
3-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
CID 166490693
3-[2,3-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
CID 166490774
3-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine
CID 162773044
2-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-2-phenylethanamine
CID 166627455
4-[5-(4-Methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-pyridin-4-ylpyridine
CID 139199315
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[(E)-2-pyridin-4-ylethenyl]pyridine
CID 139199316
[(S)-(3-pyridyl)(tetrahydro-4H-pyran-4-yl)methyl][p-(1-pyrazolyl)phenylsulfonyl]amine
CID 100702681
4-[2-(4-Fluoro-phenyl)-6-trifluoromethyl-pyrazolo[1,5-a]pyridin-3-yl]benzenesulphonamide
CID 9824274
4-[2-(3-Fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-N-(2-methoxyacetyl)benzenesulfonamide
CID 9827561
4-[2-(3-Fluoro-phenyl)-6-trifluoromethyl-pyrazolo[1,5-a]pyridin-3-yl]benzenesulfonamide
CID 9845828
4-[2-Phenyl-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]benzenesulfonamide
CID 9888196

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[2-fluoro-3-[4-(2-fluoro-4-pyridinyl)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-[2-fluoro-3-[4-(2-fluoro-4-pyridinyl)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide (CID 56654440) is 2,5-difluoro-N-[2-fluoro-3-[4-(2-fluoro-4-pyridinyl)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-N-[2-fluoro-3-[4-(2-fluoro-4-pyridinyl)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-N-[2-fluoro-3-[4-(2-fluoro-4-pyridinyl)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(-c2nn(C3CCOCC3)cc2-c2ccnc(F)c2)c1F)c1cc(F)ccc1F.
What is the InChIKey of 2,5-difluoro-N-[2-fluoro-3-[4-(2-fluoro-4-pyridinyl)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide?
The InChIKey is MYSFVPHRQMHZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O3S/c26-16-4-5-20(27)22(13-16)37(34,35)32-21-3-1-2-18(24(21)29)25-19(15-6-9-30-23(28)12-15)14-33(31-25)17-7-10-36-11-8-17/h1-6,9,12-14,17,32H,7-8,10-11H2.
What are the key properties of 2,5-difluoro-N-[2-fluoro-3-[4-(2-fluoro-4-pyridinyl)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide?
2,5-difluoro-N-[2-fluoro-3-[4-(2-fluoro-4-pyridinyl)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide has a molecular weight of 532.52 g/mol, XLogP of 5.32, 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-[4-(2-fluoro-4-pyridinyl)-1-(oxan-4-yl)pyrazol-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 56654440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).