1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-propan-2-ylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol

C24H28F4N2O5S2 — CID 44545483

About 1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-propan-2-ylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol

1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-propan-2-ylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol (PubChem CID 44545483) has the molecular formula C24H28F4N2O5S2 and a molecular weight of 564.62 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-propan-2-ylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-propan-2-ylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
• PubChem CID: 44545483
• Molecular Formula: C24H28F4N2O5S2
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.14
• IUPAC Name: 1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-propan-2-ylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
• SMILES: CC(C)S(=O)(=O)c1cc2cc(CC(O)(CC(C)(C)c3ccc(F)cc3S(C)(=O)=O)C(F)(F)F)[nH]c2cn1
• InChI: InChI=1S/C24H28F4N2O5S2/c1-14(2)37(34,35)21-9-15-8-17(30-19(15)12-29-21)11-23(31,24(26,27)28)13-22(3,4)18-7-6-16(25)10-20(18)36(5,32)33/h6-10,12,14,30-31H,11,13H2,1-5H3
• InChIKey: GMAPKMFGZNUAFY-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 117.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-propan-2-ylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol?

The IUPAC name of 1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-propan-2-ylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol (CID 44545483) is 1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-propan-2-ylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-propan-2-ylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-propan-2-ylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol is CC(C)S(=O)(=O)c1cc2cc(CC(O)(CC(C)(C)c3ccc(F)cc3S(C)(=O)=O)C(F)(F)F)[nH]c2cn1.

What is the InChIKey of 1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-propan-2-ylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol?

The InChIKey is GMAPKMFGZNUAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4N2O5S2/c1-14(2)37(34,35)21-9-15-8-17(30-19(15)12-29-21)11-23(31,24(26,27)28)13-22(3,4)18-7-6-16(25)10-20(18)36(5,32)33/h6-10,12,14,30-31H,11,13H2,1-5H3.

What are the key properties of 1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-propan-2-ylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol?

1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-propan-2-ylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol has a molecular weight of 564.62 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-propan-2-ylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol is sourced from PubChem (CID 44545483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).