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

C27H21F3N4O4S — CID 23646183

IUPAC2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccccc4C(N)=O)c3C2=O)cc1
InChIInChI=1S/C27H21F3N4O4S/c1-39(37,38)22-9-5-3-6-18(22)16-10-12-17(13-11-16)33-15-14-20-23(26(33)36)34(32-24(20)27(28,29)30)21-8-4-2-7-19(21)25(31)35/h2-13H,14-15H2,1H3,(H2,31,35)
InChIKeyQLWWMHXUPONILX-UHFFFAOYSA-N
MW554.55 g/mol
LogP4.26
Rot. Bonds5

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

2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (PubChem CID 23646183) has the molecular formula C27H21F3N4O4S and a molecular weight of 554.55 g/mol. Its IUPAC name is 2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide.

Molecular Properties

Compound Name2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
PubChem CID23646183
Molecular FormulaC27H21F3N4O4S
Molecular Weight554.55 g/mol
Exact Mass554.12
IUPAC Name2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccccc4C(N)=O)c3C2=O)cc1
InChIInChI=1S/C27H21F3N4O4S/c1-39(37,38)22-9-5-3-6-18(22)16-10-12-17(13-11-16)33-15-14-20-23(26(33)36)34(32-24(20)27(28,29)30)21-8-4-2-7-19(21)25(31)35/h2-13H,14-15H2,1H3,(H2,31,35)
InChIKeyQLWWMHXUPONILX-UHFFFAOYSA-N
XLogP4.26
TPSA115.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.55
LogP ≤ 54.26
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-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The IUPAC name of 2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (CID 23646183) is 2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide.
What is the SMILES notation for 2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The canonical SMILES for 2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide is CS(=O)(=O)c1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccccc4C(N)=O)c3C2=O)cc1.
What is the InChIKey of 2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The InChIKey is QLWWMHXUPONILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O4S/c1-39(37,38)22-9-5-3-6-18(22)16-10-12-17(13-11-16)33-15-14-20-23(26(33)36)34(32-24(20)27(28,29)30)21-8-4-2-7-19(21)25(31)35/h2-13H,14-15H2,1H3,(H2,31,35).
What are the key properties of 2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide has a molecular weight of 554.55 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide is sourced from PubChem (CID 23646183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).