1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;3-[[2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine

C48H39F8N9O4S2 — CID 158734078

About 1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;3-[[2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine

1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;3-[[2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine (PubChem CID 158734078) has the molecular formula C48H39F8N9O4S2 and a molecular weight of 1022.02 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;3-[[2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;3-[[2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine
• PubChem CID: 158734078
• Molecular Formula: C48H39F8N9O4S2
• Molecular Weight: 1022.02 g/mol
• Exact Mass: 1021.24
• IUPAC Name: 1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;3-[[2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine
• SMILES: CS(=O)(=O)c1ncc(Cc2cn(S(=O)(=O)c3ccccc3)c3ncccc23)cn1.Fc1ccc(C(F)(F)F)cc1CCc1ncc(Cc2c[nH]c3ncccc23)cn1.NCc1cc(C(F)(F)F)ccc1F
• InChI: InChI=1S/C21H16F4N4.C19H16N4O4S2.C8H7F4N/c22-18-5-4-16(21(23,24)25)9-14(18)3-6-19-27-10-13(11-28-19)8-15-12-29-20-17(15)2-1-7-26-20;1-28(24,25)19-21-11-14(12-22-19)10-15-13-23(18-17(15)8-5-9-20-18)29(26,27)16-6-3-2-4-7-16;9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-2,4-5,7,9-12H,3,6,8H2,(H,26,29);2-9,11-13H,10H2,1H3;1-3H,4,13H2
• InChIKey: ILLKRLVKADFPGC-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 192.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.02
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;3-[[2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine?

The IUPAC name of 1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;3-[[2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine (CID 158734078) is 1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;3-[[2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine.

What is the SMILES notation for 1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;3-[[2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine?

The canonical SMILES for 1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;3-[[2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine is CS(=O)(=O)c1ncc(Cc2cn(S(=O)(=O)c3ccccc3)c3ncccc23)cn1.Fc1ccc(C(F)(F)F)cc1CCc1ncc(Cc2c[nH]c3ncccc23)cn1.NCc1cc(C(F)(F)F)ccc1F.

What is the InChIKey of 1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;3-[[2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine?

The InChIKey is ILLKRLVKADFPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4.C19H16N4O4S2.C8H7F4N/c22-18-5-4-16(21(23,24)25)9-14(18)3-6-19-27-10-13(11-28-19)8-15-12-29-20-17(15)2-1-7-26-20;1-28(24,25)19-21-11-14(12-22-19)10-15-13-23(18-17(15)8-5-9-20-18)29(26,27)16-6-3-2-4-7-16;9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-2,4-5,7,9-12H,3,6,8H2,(H,26,29);2-9,11-13H,10H2,1H3;1-3H,4,13H2.

What are the key properties of 1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;3-[[2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine?

1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;3-[[2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine has a molecular weight of 1022.02 g/mol, XLogP of 9.25, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;3-[[2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 158734078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).