2,5-difluoro-N-[2-fluoro-3-[1-(1-propan-2-ylpiperidin-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide

C28H28F3N5O2S — CID 56652717

IUPAC2,5-difluoro-N-[2-fluoro-3-[1-(1-propan-2-ylpiperidin-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide
SMILESCC(C)N1CCC(n2cc(-c3ccncc3)c(-c3cccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)n2)CC1
InChIInChI=1S/C28H28F3N5O2S/c1-18(2)35-14-10-21(11-15-35)36-17-23(19-8-12-32-13-9-19)28(33-36)22-4-3-5-25(27(22)31)34-39(37,38)26-16-20(29)6-7-24(26)30/h3-9,12-13,16-18,21,34H,10-11,14-15H2,1-2H3
InChIKeyKUWWDAAUPRXELD-UHFFFAOYSA-N
MW555.63 g/mol
LogP5.88
Rot. Bonds7

About 2,5-difluoro-N-[2-fluoro-3-[1-(1-propan-2-ylpiperidin-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide

2,5-difluoro-N-[2-fluoro-3-[1-(1-propan-2-ylpiperidin-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide (PubChem CID 56652717) has the molecular formula C28H28F3N5O2S and a molecular weight of 555.63 g/mol. Its IUPAC name is 2,5-difluoro-N-[2-fluoro-3-[1-(1-propan-2-ylpiperidin-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-[2-fluoro-3-[1-(1-propan-2-ylpiperidin-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide
PubChem CID56652717
Molecular FormulaC28H28F3N5O2S
Molecular Weight555.63 g/mol
Exact Mass555.19
IUPAC Name2,5-difluoro-N-[2-fluoro-3-[1-(1-propan-2-ylpiperidin-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide
SMILESCC(C)N1CCC(n2cc(-c3ccncc3)c(-c3cccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)n2)CC1
InChIInChI=1S/C28H28F3N5O2S/c1-18(2)35-14-10-21(11-15-35)36-17-23(19-8-12-32-13-9-19)28(33-36)22-4-3-5-25(27(22)31)34-39(37,38)26-16-20(29)6-7-24(26)30/h3-9,12-13,16-18,21,34H,10-11,14-15H2,1-2H3
InChIKeyKUWWDAAUPRXELD-UHFFFAOYSA-N
XLogP5.88
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.63
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[2-fluoro-3-[1-(1-propan-2-ylpiperidin-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-[2-fluoro-3-[1-(1-propan-2-ylpiperidin-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide (CID 56652717) is 2,5-difluoro-N-[2-fluoro-3-[1-(1-propan-2-ylpiperidin-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-N-[2-fluoro-3-[1-(1-propan-2-ylpiperidin-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-N-[2-fluoro-3-[1-(1-propan-2-ylpiperidin-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide is CC(C)N1CCC(n2cc(-c3ccncc3)c(-c3cccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)n2)CC1.
What is the InChIKey of 2,5-difluoro-N-[2-fluoro-3-[1-(1-propan-2-ylpiperidin-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide?
The InChIKey is KUWWDAAUPRXELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2S/c1-18(2)35-14-10-21(11-15-35)36-17-23(19-8-12-32-13-9-19)28(33-36)22-4-3-5-25(27(22)31)34-39(37,38)26-16-20(29)6-7-24(26)30/h3-9,12-13,16-18,21,34H,10-11,14-15H2,1-2H3.
What are the key properties of 2,5-difluoro-N-[2-fluoro-3-[1-(1-propan-2-ylpiperidin-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide?
2,5-difluoro-N-[2-fluoro-3-[1-(1-propan-2-ylpiperidin-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide has a molecular weight of 555.63 g/mol, XLogP of 5.88, 7 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-(1-propan-2-ylpiperidin-4-yl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 56652717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).