N-[(R)-cyano-[2-fluoro-4-[2-[(R)-[2-methoxy-4-[2-[(S)-(2-methoxyphenyl)-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]imidazol-1-yl]phenyl]-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]imidazol-1-yl]phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

C75H65FN26O5 — CID 166874845

About N-[(R)-cyano-[2-fluoro-4-[2-[(R)-[2-methoxy-4-[2-[(S)-(2-methoxyphenyl)-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]imidazol-1-yl]phenyl]-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]imidazol-1-yl]phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

N-[(R)-cyano-[2-fluoro-4-[2-[(R)-[2-methoxy-4-[2-[(S)-(2-methoxyphenyl)-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]imidazol-1-yl]phenyl]-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]imidazol-1-yl]phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (PubChem CID 166874845) has the molecular formula C75H65FN26O5 and a molecular weight of 1429.52 g/mol. Its IUPAC name is N-[(R)-cyano-[2-fluoro-4-[2-[(R)-[2-methoxy-4-[2-[(S)-(2-methoxyphenyl)-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]imidazol-1-yl]phenyl]-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]imidazol-1-yl]phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

Molecular Properties

• Compound Name: N-[(R)-cyano-[2-fluoro-4-[2-[(R)-[2-methoxy-4-[2-[(S)-(2-methoxyphenyl)-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]imidazol-1-yl]phenyl]-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]imidazol-1-yl]phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
• PubChem CID: 166874845
• Molecular Formula: C75H65FN26O5
• Molecular Weight: 1429.52 g/mol
• Exact Mass: 1428.56
• IUPAC Name: N-[(R)-cyano-[2-fluoro-4-[2-[(R)-[2-methoxy-4-[2-[(S)-(2-methoxyphenyl)-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]imidazol-1-yl]phenyl]-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]imidazol-1-yl]phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
• SMILES: COc1cc(-n2ccnc2[C@@H](NC(=O)c2cccc(NCc3nnc(-c4ccncn4)n3C)c2)c2ccccc2OC)ccc1[C@@H](NC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1)c1nccn1-c1ccc([C@H](C#N)NC(=O)c2cccc(NCc3nnc(-c4ccncn4)n3C)c2)c(F)c1
• InChI: InChI=1S/C75H65FN26O5/c1-98-63(92-95-68(98)57-23-26-78-42-86-57)39-83-48-14-8-11-45(33-48)73(103)89-60(38-77)53-21-19-51(36-56(53)76)101-31-29-82-72(101)67(91-75(105)47-13-10-16-50(35-47)85-41-65-94-97-70(100(65)3)59-25-28-80-44-88-59)55-22-20-52(37-62(55)107-5)102-32-30-81-71(102)66(54-17-6-7-18-61(54)106-4)90-74(104)46-12-9-15-49(34-46)84-40-64-93-96-69(99(64)2)58-24-27-79-43-87-58/h6-37,42-44,60,66-67,83-85H,39-41H2,1-5H3,(H,89,103)(H,90,104)(H,91,105)/t60-,66-,67+/m0/s1
• InChIKey: MGQJVDXECZVJQZ-IDBBQOSTSA-N
• XLogP: 8.84
• TPSA: 370.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1429.52
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of N-[(R)-cyano-[2-fluoro-4-[2-[(R)-[2-methoxy-4-[2-[(S)-(2-methoxyphenyl)-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]imidazol-1-yl]phenyl]-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]imidazol-1-yl]phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The IUPAC name of N-[(R)-cyano-[2-fluoro-4-[2-[(R)-[2-methoxy-4-[2-[(S)-(2-methoxyphenyl)-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]imidazol-1-yl]phenyl]-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]imidazol-1-yl]phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (CID 166874845) is N-[(R)-cyano-[2-fluoro-4-[2-[(R)-[2-methoxy-4-[2-[(S)-(2-methoxyphenyl)-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]imidazol-1-yl]phenyl]-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]imidazol-1-yl]phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

What is the SMILES notation for N-[(R)-cyano-[2-fluoro-4-[2-[(R)-[2-methoxy-4-[2-[(S)-(2-methoxyphenyl)-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]imidazol-1-yl]phenyl]-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]imidazol-1-yl]phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The canonical SMILES for N-[(R)-cyano-[2-fluoro-4-[2-[(R)-[2-methoxy-4-[2-[(S)-(2-methoxyphenyl)-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]imidazol-1-yl]phenyl]-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]imidazol-1-yl]phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is COc1cc(-n2ccnc2[C@@H](NC(=O)c2cccc(NCc3nnc(-c4ccncn4)n3C)c2)c2ccccc2OC)ccc1[C@@H](NC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1)c1nccn1-c1ccc([C@H](C#N)NC(=O)c2cccc(NCc3nnc(-c4ccncn4)n3C)c2)c(F)c1.

What is the InChIKey of N-[(R)-cyano-[2-fluoro-4-[2-[(R)-[2-methoxy-4-[2-[(S)-(2-methoxyphenyl)-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]imidazol-1-yl]phenyl]-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]imidazol-1-yl]phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The InChIKey is MGQJVDXECZVJQZ-IDBBQOSTSA-N. The full InChI is InChI=1S/C75H65FN26O5/c1-98-63(92-95-68(98)57-23-26-78-42-86-57)39-83-48-14-8-11-45(33-48)73(103)89-60(38-77)53-21-19-51(36-56(53)76)101-31-29-82-72(101)67(91-75(105)47-13-10-16-50(35-47)85-41-65-94-97-70(100(65)3)59-25-28-80-44-88-59)55-22-20-52(37-62(55)107-5)102-32-30-81-71(102)66(54-17-6-7-18-61(54)106-4)90-74(104)46-12-9-15-49(34-46)84-40-64-93-96-69(99(64)2)58-24-27-79-43-87-58/h6-37,42-44,60,66-67,83-85H,39-41H2,1-5H3,(H,89,103)(H,90,104)(H,91,105)/t60-,66-,67+/m0/s1.

What are the key properties of N-[(R)-cyano-[2-fluoro-4-[2-[(R)-[2-methoxy-4-[2-[(S)-(2-methoxyphenyl)-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]imidazol-1-yl]phenyl]-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]imidazol-1-yl]phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

N-[(R)-cyano-[2-fluoro-4-[2-[(R)-[2-methoxy-4-[2-[(S)-(2-methoxyphenyl)-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]imidazol-1-yl]phenyl]-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]imidazol-1-yl]phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide has a molecular weight of 1429.52 g/mol, XLogP of 8.84, 27 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(R)-cyano-[2-fluoro-4-[2-[(R)-[2-methoxy-4-[2-[(S)-(2-methoxyphenyl)-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]imidazol-1-yl]phenyl]-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]imidazol-1-yl]phenyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is sourced from PubChem (CID 166874845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).