2-[(6-amino-2-pyridinyl)sulfonyl]-1-[2,3-difluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]ethanone;N-[(6-amino-2-pyridinyl)sulfonyl]-3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]benzamide;molecular hydrogen

C52H65F5N6O8S2 — CID 159228910

About 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[2,3-difluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]ethanone;N-[(6-amino-2-pyridinyl)sulfonyl]-3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]benzamide;molecular hydrogen

2-[(6-amino-2-pyridinyl)sulfonyl]-1-[2,3-difluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]ethanone;N-[(6-amino-2-pyridinyl)sulfonyl]-3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]benzamide;molecular hydrogen (PubChem CID 159228910) has the molecular formula C52H65F5N6O8S2 and a molecular weight of 1061.25 g/mol. Its IUPAC name is 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[2,3-difluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]ethanone;N-[(6-amino-2-pyridinyl)sulfonyl]-3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]benzamide;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[2,3-difluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]ethanone;N-[(6-amino-2-pyridinyl)sulfonyl]-3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]benzamide;molecular hydrogen
• PubChem CID: 159228910
• Molecular Formula: C52H65F5N6O8S2
• Molecular Weight: 1061.25 g/mol
• Exact Mass: 1060.42
• IUPAC Name: 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[2,3-difluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]ethanone;N-[(6-amino-2-pyridinyl)sulfonyl]-3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]benzamide;molecular hydrogen
• SMILES: CC(C)COc1cc(F)cc(-c2ccc(C(=O)CS(=O)(=O)c3cccc(N)n3)c(F)c2F)c1.CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3C[C@@H](C)CC3(C)C)c2F)c1.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C29H34F2N4O4S.C23H21F3N2O4S.5H2/c1-17(2)16-39-21-12-19(11-20(30)13-21)22-9-10-23(27(26(22)31)35-15-18(3)14-29(35,4)5)28(36)34-40(37,38)25-8-6-7-24(32)33-25;1-13(2)11-32-16-9-14(8-15(24)10-16)17-6-7-18(23(26)22(17)25)19(29)12-33(30,31)21-5-3-4-20(27)28-21;;;;;/h6-13,17-18H,14-16H2,1-5H3,(H2,32,33)(H,34,36);3-10,13H,11-12H2,1-2H3,(H2,27,28);5*1H/t18-;;;;;;/m0....../s1
• InChIKey: KSQIXWNFNFZRRU-PSLBHIAQSA-N
• XLogP: 11.06
• TPSA: 213.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.25
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[2,3-difluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]ethanone;N-[(6-amino-2-pyridinyl)sulfonyl]-3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]benzamide;molecular hydrogen?

The IUPAC name of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[2,3-difluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]ethanone;N-[(6-amino-2-pyridinyl)sulfonyl]-3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]benzamide;molecular hydrogen (CID 159228910) is 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[2,3-difluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]ethanone;N-[(6-amino-2-pyridinyl)sulfonyl]-3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]benzamide;molecular hydrogen.

What is the SMILES notation for 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[2,3-difluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]ethanone;N-[(6-amino-2-pyridinyl)sulfonyl]-3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]benzamide;molecular hydrogen?

The canonical SMILES for 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[2,3-difluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]ethanone;N-[(6-amino-2-pyridinyl)sulfonyl]-3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]benzamide;molecular hydrogen is CC(C)COc1cc(F)cc(-c2ccc(C(=O)CS(=O)(=O)c3cccc(N)n3)c(F)c2F)c1.CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3C[C@@H](C)CC3(C)C)c2F)c1.[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[2,3-difluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]ethanone;N-[(6-amino-2-pyridinyl)sulfonyl]-3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]benzamide;molecular hydrogen?

The InChIKey is KSQIXWNFNFZRRU-PSLBHIAQSA-N. The full InChI is InChI=1S/C29H34F2N4O4S.C23H21F3N2O4S.5H2/c1-17(2)16-39-21-12-19(11-20(30)13-21)22-9-10-23(27(26(22)31)35-15-18(3)14-29(35,4)5)28(36)34-40(37,38)25-8-6-7-24(32)33-25;1-13(2)11-32-16-9-14(8-15(24)10-16)17-6-7-18(23(26)22(17)25)19(29)12-33(30,31)21-5-3-4-20(27)28-21;;;;;/h6-13,17-18H,14-16H2,1-5H3,(H2,32,33)(H,34,36);3-10,13H,11-12H2,1-2H3,(H2,27,28);5*1H/t18-;;;;;;/m0....../s1.

What are the key properties of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[2,3-difluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]ethanone;N-[(6-amino-2-pyridinyl)sulfonyl]-3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]benzamide;molecular hydrogen?

2-[(6-amino-2-pyridinyl)sulfonyl]-1-[2,3-difluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]ethanone;N-[(6-amino-2-pyridinyl)sulfonyl]-3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]benzamide;molecular hydrogen has a molecular weight of 1061.25 g/mol, XLogP of 11.06, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[2,3-difluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]phenyl]ethanone;N-[(6-amino-2-pyridinyl)sulfonyl]-3-fluoro-4-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]benzamide;molecular hydrogen is sourced from PubChem (CID 159228910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).