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

C31H30F3N5O2 — CID 10187890

IUPAC3-[6-[4-[2-(diethylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
SMILESCCN(CC)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1
InChIInChI=1S/C31H30F3N5O2/c1-3-37(4-2)19-22-8-5-6-11-25(22)20-12-14-23(15-13-20)38-17-16-26-27(30(38)41)39(36-28(26)31(32,33)34)24-10-7-9-21(18-24)29(35)40/h5-15,18H,3-4,16-17,19H2,1-2H3,(H2,35,40)
InChIKeyROGPGPSFZLXHFX-UHFFFAOYSA-N
MW561.61 g/mol
LogP5.70
Rot. Bonds8

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

3-[6-[4-[2-(diethylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (PubChem CID 10187890) has the molecular formula C31H30F3N5O2 and a molecular weight of 561.61 g/mol. Its IUPAC name is 3-[6-[4-[2-(diethylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide.

Molecular Properties

Compound Name3-[6-[4-[2-(diethylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
PubChem CID10187890
Molecular FormulaC31H30F3N5O2
Molecular Weight561.61 g/mol
Exact Mass561.24
IUPAC Name3-[6-[4-[2-(diethylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
SMILESCCN(CC)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1
InChIInChI=1S/C31H30F3N5O2/c1-3-37(4-2)19-22-8-5-6-11-25(22)20-12-14-23(15-13-20)38-17-16-26-27(30(38)41)39(36-28(26)31(32,33)34)24-10-7-9-21(18-24)29(35)40/h5-15,18H,3-4,16-17,19H2,1-2H3,(H2,35,40)
InChIKeyROGPGPSFZLXHFX-UHFFFAOYSA-N
XLogP5.70
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.61
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[2-(diethylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The IUPAC name of 3-[6-[4-[2-(diethylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide (CID 10187890) is 3-[6-[4-[2-(diethylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide.
What is the SMILES notation for 3-[6-[4-[2-(diethylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The canonical SMILES for 3-[6-[4-[2-(diethylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide is CCN(CC)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1.
What is the InChIKey of 3-[6-[4-[2-(diethylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
The InChIKey is ROGPGPSFZLXHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O2/c1-3-37(4-2)19-22-8-5-6-11-25(22)20-12-14-23(15-13-20)38-17-16-26-27(30(38)41)39(36-28(26)31(32,33)34)24-10-7-9-21(18-24)29(35)40/h5-15,18H,3-4,16-17,19H2,1-2H3,(H2,35,40).
What are the key properties of 3-[6-[4-[2-(diethylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide?
3-[6-[4-[2-(diethylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide has a molecular weight of 561.61 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[2-(diethylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide is sourced from PubChem (CID 10187890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).