2-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide

C28H26F3N5O3S — CID 23646171

IUPAC2-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide
SMILESCN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccccc4S(N)(=O)=O)c3C2=O)cc1
InChIInChI=1S/C28H26F3N5O3S/c1-34(2)17-19-7-3-4-8-21(19)18-11-13-20(14-12-18)35-16-15-22-25(27(35)37)36(33-26(22)28(29,30)31)23-9-5-6-10-24(23)40(32,38)39/h3-14H,15-17H2,1-2H3,(H2,32,38,39)
InChIKeyOLZJCKKKGQHZIC-UHFFFAOYSA-N
MW569.61 g/mol
LogP4.47
Rot. Bonds6

About 2-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide

2-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide (PubChem CID 23646171) has the molecular formula C28H26F3N5O3S and a molecular weight of 569.61 g/mol. Its IUPAC name is 2-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide
PubChem CID23646171
Molecular FormulaC28H26F3N5O3S
Molecular Weight569.61 g/mol
Exact Mass569.17
IUPAC Name2-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide
SMILESCN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccccc4S(N)(=O)=O)c3C2=O)cc1
InChIInChI=1S/C28H26F3N5O3S/c1-34(2)17-19-7-3-4-8-21(19)18-11-13-20(14-12-18)35-16-15-22-25(27(35)37)36(33-26(22)28(29,30)31)23-9-5-6-10-24(23)40(32,38)39/h3-14H,15-17H2,1-2H3,(H2,32,38,39)
InChIKeyOLZJCKKKGQHZIC-UHFFFAOYSA-N
XLogP4.47
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.61
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide?
The IUPAC name of 2-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide (CID 23646171) is 2-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide.
What is the SMILES notation for 2-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide?
The canonical SMILES for 2-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide is CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccccc4S(N)(=O)=O)c3C2=O)cc1.
What is the InChIKey of 2-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide?
The InChIKey is OLZJCKKKGQHZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O3S/c1-34(2)17-19-7-3-4-8-21(19)18-11-13-20(14-12-18)35-16-15-22-25(27(35)37)36(33-26(22)28(29,30)31)23-9-5-6-10-24(23)40(32,38)39/h3-14H,15-17H2,1-2H3,(H2,32,38,39).
What are the key properties of 2-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide?
2-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide has a molecular weight of 569.61 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide is sourced from PubChem (CID 23646171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).