2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide

C24H29F3N4O4S — CID 118723173

About 2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide

2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide (PubChem CID 118723173) has the molecular formula C24H29F3N4O4S and a molecular weight of 526.58 g/mol. Its IUPAC name is 2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide
• PubChem CID: 118723173
• Molecular Formula: C24H29F3N4O4S
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.19
• IUPAC Name: 2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide
• SMILES: CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccccc1S(N)(=O)=O
• InChI: InChI=1S/C24H29F3N4O4S/c1-22(2,18-5-3-4-6-20(18)36(28,33)34)15-23(32,24(25,26)27)13-17-11-16-12-21(29-14-19(16)30-17)31-7-9-35-10-8-31/h3-6,11-12,14,30,32H,7-10,13,15H2,1-2H3,(H2,28,33,34)
• InChIKey: BAOUXBDVAPNGRU-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 121.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide?

The IUPAC name of 2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide (CID 118723173) is 2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide.

What is the SMILES notation for 2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide?

The canonical SMILES for 2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide is CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccccc1S(N)(=O)=O.

What is the InChIKey of 2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide?

The InChIKey is BAOUXBDVAPNGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O4S/c1-22(2,18-5-3-4-6-20(18)36(28,33)34)15-23(32,24(25,26)27)13-17-11-16-12-21(29-14-19(16)30-17)31-7-9-35-10-8-31/h3-6,11-12,14,30,32H,7-10,13,15H2,1-2H3,(H2,28,33,34).

What are the key properties of 2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide?

2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide has a molecular weight of 526.58 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 118723173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).