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

C29H26F3N5O2 — CID 23646172

IUPAC2-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
SMILESCN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccccc4C(N)=O)c3C2=O)cc1
InChIInChI=1S/C29H26F3N5O2/c1-35(2)17-19-7-3-4-8-21(19)18-11-13-20(14-12-18)36-16-15-23-25(28(36)39)37(34-26(23)29(30,31)32)24-10-6-5-9-22(24)27(33)38/h3-14H,15-17H2,1-2H3,(H2,33,38)
InChIKeyRJQUBMYSUXLFOG-UHFFFAOYSA-N
MW533.55 g/mol
LogP4.92
Rot. Bonds6

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

2-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (PubChem CID 23646172) has the molecular formula C29H26F3N5O2 and a molecular weight of 533.55 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]benzamide.

Molecular Properties

Compound Name2-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
PubChem CID23646172
Molecular FormulaC29H26F3N5O2
Molecular Weight533.55 g/mol
Exact Mass533.20
IUPAC Name2-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
SMILESCN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccccc4C(N)=O)c3C2=O)cc1
InChIInChI=1S/C29H26F3N5O2/c1-35(2)17-19-7-3-4-8-21(19)18-11-13-20(14-12-18)36-16-15-23-25(28(36)39)37(34-26(23)29(30,31)32)24-10-6-5-9-22(24)27(33)38/h3-14H,15-17H2,1-2H3,(H2,33,38)
InChIKeyRJQUBMYSUXLFOG-UHFFFAOYSA-N
XLogP4.92
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.55
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]benzamide?
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]benzamide (CID 23646172) is 2-[6-[4-[2-[(dimethylamino)methyl]phenyl]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-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
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]benzamide is CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccccc4C(N)=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]benzamide?
The InChIKey is RJQUBMYSUXLFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O2/c1-35(2)17-19-7-3-4-8-21(19)18-11-13-20(14-12-18)36-16-15-23-25(28(36)39)37(34-26(23)29(30,31)32)24-10-6-5-9-22(24)27(33)38/h3-14H,15-17H2,1-2H3,(H2,33,38).
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]benzamide?
2-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide has a molecular weight of 533.55 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]benzamide is sourced from PubChem (CID 23646172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).