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

C29H28F3N5O3S — CID 23646178

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

N-[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methanesulfonamide (PubChem CID 23646178) has the molecular formula C29H28F3N5O3S and a molecular weight of 583.64 g/mol. Its IUPAC name is N-[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 23646178
• Molecular Formula: C29H28F3N5O3S
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.19
• IUPAC Name: N-[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methanesulfonamide
• SMILES: CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(NS(C)(=O)=O)c4)c3C2=O)cc1
• InChI: InChI=1S/C29H28F3N5O3S/c1-35(2)18-20-7-4-5-10-24(20)19-11-13-22(14-12-19)36-16-15-25-26(28(36)38)37(33-27(25)29(30,31)32)23-9-6-8-21(17-23)34-41(3,39)40/h4-14,17,34H,15-16,18H2,1-3H3
• InChIKey: KSINTWWJWBSRMR-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methanesulfonamide (CID 23646178) is N-[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methanesulfonamide is CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(NS(C)(=O)=O)c4)c3C2=O)cc1.

What is the InChIKey of N-[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methanesulfonamide?

The InChIKey is KSINTWWJWBSRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O3S/c1-35(2)18-20-7-4-5-10-24(20)19-11-13-22(14-12-19)36-16-15-25-26(28(36)38)37(33-27(25)29(30,31)32)23-9-6-8-21(17-23)34-41(3,39)40/h4-14,17,34H,15-16,18H2,1-3H3.

What are the key properties of N-[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methanesulfonamide?

N-[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methanesulfonamide has a molecular weight of 583.64 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 23646178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).