4-(aminomethyl)-2-fluorobenzonitrile;N-[(2S)-5-(4-cyano-3-fluorophenyl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetamide;(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoic acid

C53H61F6N7O5 — CID 167668202

About 4-(aminomethyl)-2-fluorobenzonitrile;N-[(2S)-5-(4-cyano-3-fluorophenyl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetamide;(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoic acid

4-(aminomethyl)-2-fluorobenzonitrile;N-[(2S)-5-(4-cyano-3-fluorophenyl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetamide;(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoic acid (PubChem CID 167668202) has the molecular formula C53H61F6N7O5 and a molecular weight of 990.10 g/mol. Its IUPAC name is 4-(aminomethyl)-2-fluorobenzonitrile;N-[(2S)-5-(4-cyano-3-fluorophenyl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetamide;(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 4-(aminomethyl)-2-fluorobenzonitrile;N-[(2S)-5-(4-cyano-3-fluorophenyl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetamide;(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoic acid
• PubChem CID: 167668202
• Molecular Formula: C53H61F6N7O5
• Molecular Weight: 990.10 g/mol
• Exact Mass: 989.46
• IUPAC Name: 4-(aminomethyl)-2-fluorobenzonitrile;N-[(2S)-5-(4-cyano-3-fluorophenyl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetamide;(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoic acid
• SMILES: C[C@@H]1CCC[C@H](C)N1CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)CCc1ccc(C#N)c(F)c1.C[C@@H]1CCC[C@H](C)N1CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O.N#Cc1ccc(CN)cc1F
• InChI: InChI=1S/C27H30F3N3O2.C18H24F2N2O3.C8H7FN2/c1-17-4-3-5-18(2)33(17)16-27(35)32-25(14-20-7-10-22(28)24(30)13-20)26(34)11-8-19-6-9-21(15-31)23(29)12-19;1-11-4-3-5-12(2)22(11)10-17(23)21-16(18(24)25)9-13-6-7-14(19)15(20)8-13;9-8-3-6(4-10)1-2-7(8)5-11/h6-7,9-10,12-13,17-18,25H,3-5,8,11,14,16H2,1-2H3,(H,32,35);6-8,11-12,16H,3-5,9-10H2,1-2H3,(H,21,23)(H,24,25);1-3H,4,10H2/t17-,18+,25-;11-,12+,16-;/m00./s1
• InChIKey: SYEGDDKYWJRZHH-INWSEEBCSA-N
• XLogP: 7.96
• TPSA: 192.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.10
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-fluorobenzonitrile;N-[(2S)-5-(4-cyano-3-fluorophenyl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetamide;(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoic acid?

The IUPAC name of 4-(aminomethyl)-2-fluorobenzonitrile;N-[(2S)-5-(4-cyano-3-fluorophenyl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetamide;(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoic acid (CID 167668202) is 4-(aminomethyl)-2-fluorobenzonitrile;N-[(2S)-5-(4-cyano-3-fluorophenyl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetamide;(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoic acid.

What is the SMILES notation for 4-(aminomethyl)-2-fluorobenzonitrile;N-[(2S)-5-(4-cyano-3-fluorophenyl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetamide;(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoic acid?

The canonical SMILES for 4-(aminomethyl)-2-fluorobenzonitrile;N-[(2S)-5-(4-cyano-3-fluorophenyl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetamide;(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoic acid is C[C@@H]1CCC[C@H](C)N1CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)CCc1ccc(C#N)c(F)c1.C[C@@H]1CCC[C@H](C)N1CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O.N#Cc1ccc(CN)cc1F.

What is the InChIKey of 4-(aminomethyl)-2-fluorobenzonitrile;N-[(2S)-5-(4-cyano-3-fluorophenyl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetamide;(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoic acid?

The InChIKey is SYEGDDKYWJRZHH-INWSEEBCSA-N. The full InChI is InChI=1S/C27H30F3N3O2.C18H24F2N2O3.C8H7FN2/c1-17-4-3-5-18(2)33(17)16-27(35)32-25(14-20-7-10-22(28)24(30)13-20)26(34)11-8-19-6-9-21(15-31)23(29)12-19;1-11-4-3-5-12(2)22(11)10-17(23)21-16(18(24)25)9-13-6-7-14(19)15(20)8-13;9-8-3-6(4-10)1-2-7(8)5-11/h6-7,9-10,12-13,17-18,25H,3-5,8,11,14,16H2,1-2H3,(H,32,35);6-8,11-12,16H,3-5,9-10H2,1-2H3,(H,21,23)(H,24,25);1-3H,4,10H2/t17-,18+,25-;11-,12+,16-;/m00./s1.

What are the key properties of 4-(aminomethyl)-2-fluorobenzonitrile;N-[(2S)-5-(4-cyano-3-fluorophenyl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetamide;(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoic acid?

4-(aminomethyl)-2-fluorobenzonitrile;N-[(2S)-5-(4-cyano-3-fluorophenyl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetamide;(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoic acid has a molecular weight of 990.10 g/mol, XLogP of 7.96, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-2-fluorobenzonitrile;N-[(2S)-5-(4-cyano-3-fluorophenyl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetamide;(2S)-3-(3,4-difluorophenyl)-2-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 167668202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).