4-[3-amino-6-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide

C105H115BrClF5N16O10S2 — CID 158111883

About 4-[3-amino-6-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide

4-[3-amino-6-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide (PubChem CID 158111883) has the molecular formula C105H115BrClF5N16O10S2 and a molecular weight of 2035.66 g/mol. Its IUPAC name is 4-[3-amino-6-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-amino-6-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide
• PubChem CID: 158111883
• Molecular Formula: C105H115BrClF5N16O10S2
• Molecular Weight: 2035.66 g/mol
• Exact Mass: 2032.72
• IUPAC Name: 4-[3-amino-6-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide
• SMILES: CCC[C@@H](NC(=O)c1ccc(-c2nc(C3CCCC(O)C3)cnc2N)cc1F)c1cccc(Cl)c1.CCC[C@@H](NC(=O)c1ccc(-c2nc([C@@H]3CCC[C@H](O)C3)cnc2N)cc1F)c1cc(F)cc(Br)c1.CSc1cccc([C@@H](CO)NC(=O)c2ccc(-c3nc(C4CCC(O)CC4)cnc3N)cc2F)c1.CSc1cccc([C@@H](CO)NC(=O)c2ccc(-c3nc(C4CCOCC4)cnc3N)cc2F)c1
• InChI: InChI=1S/C27H29BrF2N4O2.C27H30ClFN4O2.C26H29FN4O3S.C25H27FN4O3S/c1-2-4-23(17-9-18(28)13-19(29)10-17)34-27(36)21-8-7-16(12-22(21)30)25-26(31)32-14-24(33-25)15-5-3-6-20(35)11-15;1-2-5-23(16-6-3-8-19(28)12-16)33-27(35)21-11-10-18(14-22(21)29)25-26(30)31-15-24(32-25)17-7-4-9-20(34)13-17;1-35-19-4-2-3-16(11-19)23(14-32)31-26(34)20-10-7-17(12-21(20)27)24-25(28)29-13-22(30-24)15-5-8-18(33)9-6-15;1-34-18-4-2-3-16(11-18)22(14-31)30-25(32)19-6-5-17(12-20(19)26)23-24(27)28-13-21(29-23)15-7-9-33-10-8-15/h7-10,12-15,20,23,35H,2-6,11H2,1H3,(H2,31,32)(H,34,36);3,6,8,10-12,14-15,17,20,23,34H,2,4-5,7,9,13H2,1H3,(H2,30,31)(H,33,35);2-4,7,10-13,15,18,23,32-33H,5-6,8-9,14H2,1H3,(H2,28,29)(H,31,34);2-6,11-13,15,22,31H,7-10,14H2,1H3,(H2,27,28)(H,30,32)/t15-,20+,23-;17?,20?,23-;15?,18?,23-;22-/m1111/s1
• InChIKey: FQNPGFDVKBKXHI-TTZJAVBXSA-N
• XLogP: 19.88
• TPSA: 433.98 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2035.66
LogP ≤ 5	19.88
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide?

The IUPAC name of 4-[3-amino-6-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide (CID 158111883) is 4-[3-amino-6-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide.

What is the SMILES notation for 4-[3-amino-6-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide?

The canonical SMILES for 4-[3-amino-6-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide is CCC[C@@H](NC(=O)c1ccc(-c2nc(C3CCCC(O)C3)cnc2N)cc1F)c1cccc(Cl)c1.CCC[C@@H](NC(=O)c1ccc(-c2nc([C@@H]3CCC[C@H](O)C3)cnc2N)cc1F)c1cc(F)cc(Br)c1.CSc1cccc([C@@H](CO)NC(=O)c2ccc(-c3nc(C4CCC(O)CC4)cnc3N)cc2F)c1.CSc1cccc([C@@H](CO)NC(=O)c2ccc(-c3nc(C4CCOCC4)cnc3N)cc2F)c1.

What is the InChIKey of 4-[3-amino-6-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide?

The InChIKey is FQNPGFDVKBKXHI-TTZJAVBXSA-N. The full InChI is InChI=1S/C27H29BrF2N4O2.C27H30ClFN4O2.C26H29FN4O3S.C25H27FN4O3S/c1-2-4-23(17-9-18(28)13-19(29)10-17)34-27(36)21-8-7-16(12-22(21)30)25-26(31)32-14-24(33-25)15-5-3-6-20(35)11-15;1-2-5-23(16-6-3-8-19(28)12-16)33-27(35)21-11-10-18(14-22(21)29)25-26(30)31-15-24(32-25)17-7-4-9-20(34)13-17;1-35-19-4-2-3-16(11-19)23(14-32)31-26(34)20-10-7-17(12-21(20)27)24-25(28)29-13-22(30-24)15-5-8-18(33)9-6-15;1-34-18-4-2-3-16(11-18)22(14-31)30-25(32)19-6-5-17(12-20(19)26)23-24(27)28-13-21(29-23)15-7-9-33-10-8-15/h7-10,12-15,20,23,35H,2-6,11H2,1H3,(H2,31,32)(H,34,36);3,6,8,10-12,14-15,17,20,23,34H,2,4-5,7,9,13H2,1H3,(H2,30,31)(H,33,35);2-4,7,10-13,15,18,23,32-33H,5-6,8-9,14H2,1H3,(H2,28,29)(H,31,34);2-6,11-13,15,22,31H,7-10,14H2,1H3,(H2,27,28)(H,30,32)/t15-,20+,23-;17?,20?,23-;15?,18?,23-;22-/m1111/s1.

What are the key properties of 4-[3-amino-6-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide?

4-[3-amino-6-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide has a molecular weight of 2035.66 g/mol, XLogP of 19.88, 28 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-amino-6-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide is sourced from PubChem (CID 158111883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).