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

C30H28F3N5O4S — CID 23646180

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

2-[6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide (PubChem CID 23646180) has the molecular formula C30H28F3N5O4S and a molecular weight of 611.65 g/mol. Its IUPAC name is 2-[6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide
• PubChem CID: 23646180
• Molecular Formula: C30H28F3N5O4S
• Molecular Weight: 611.65 g/mol
• Exact Mass: 611.18
• IUPAC Name: 2-[6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide
• SMILES: NS(=O)(=O)c1ccccc1-n1nc(C(F)(F)F)c2c1C(=O)N(c1ccc(-c3ccccc3CN3CC[C@@H](O)C3)cc1)CC2
• InChI: InChI=1S/C30H28F3N5O4S/c31-30(32,33)28-24-14-16-37(29(40)27(24)38(35-28)25-7-3-4-8-26(25)43(34,41)42)21-11-9-19(10-12-21)23-6-2-1-5-20(23)17-36-15-13-22(39)18-36/h1-12,22,39H,13-18H2,(H2,34,41,42)/t22-/m1/s1
• InChIKey: SJYTVKFZNAQXEJ-JOCHJYFZSA-N
• XLogP: 3.97
• TPSA: 121.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.65
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]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-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide (CID 23646180) is 2-[6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]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-[[(3R)-3-hydroxypyrrolidin-1-yl]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-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-n1nc(C(F)(F)F)c2c1C(=O)N(c1ccc(-c3ccccc3CN3CC[C@@H](O)C3)cc1)CC2.

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

The InChIKey is SJYTVKFZNAQXEJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H28F3N5O4S/c31-30(32,33)28-24-14-16-37(29(40)27(24)38(35-28)25-7-3-4-8-26(25)43(34,41)42)21-11-9-19(10-12-21)23-6-2-1-5-20(23)17-36-15-13-22(39)18-36/h1-12,22,39H,13-18H2,(H2,34,41,42)/t22-/m1/s1.

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

2-[6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide has a molecular weight of 611.65 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide is sourced from PubChem (CID 23646180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).