5-[3-cyano-4-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-difluorophenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile

C59H53F4N13O2 — CID 134514054

About 5-[3-cyano-4-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-difluorophenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile

5-[3-cyano-4-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-difluorophenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 134514054) has the molecular formula C59H53F4N13O2 and a molecular weight of 1052.15 g/mol. Its IUPAC name is 5-[3-cyano-4-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-difluorophenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-cyano-4-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-difluorophenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 134514054
• Molecular Formula: C59H53F4N13O2
• Molecular Weight: 1052.15 g/mol
• Exact Mass: 1051.44
• IUPAC Name: 5-[3-cyano-4-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-difluorophenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1cc(-c2cnc(N3CCN(C(=O)c4cc(CN5CCN(c6ccccc6C#N)CC5)c(F)cc4F)CC3)c(C#N)c2)ccc1N1CCN(Cc2cc(C(=O)N3CCN(c4ccccc4C#N)CC3)c(F)cc2F)CC1
• InChI: InChI=1S/C59H53F4N13O2/c60-50-31-52(62)48(58(77)75-23-19-73(20-24-75)55-8-4-2-6-42(55)34-65)29-46(50)39-70-13-17-72(18-14-70)56-10-9-40(27-43(56)35-66)45-28-44(36-67)57(68-37-45)74-21-25-76(26-22-74)59(78)49-30-47(51(61)32-53(49)63)38-69-11-15-71(16-12-69)54-7-3-1-5-41(54)33-64/h1-10,27-32,37H,11-26,38-39H2
• InChIKey: OYSCLNHHVOGYDY-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 168.11 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.15
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-[3-cyano-4-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-difluorophenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[3-cyano-4-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-difluorophenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 134514054) is 5-[3-cyano-4-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-difluorophenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[3-cyano-4-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-difluorophenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[3-cyano-4-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-difluorophenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cc(-c2cnc(N3CCN(C(=O)c4cc(CN5CCN(c6ccccc6C#N)CC5)c(F)cc4F)CC3)c(C#N)c2)ccc1N1CCN(Cc2cc(C(=O)N3CCN(c4ccccc4C#N)CC3)c(F)cc2F)CC1.

What is the InChIKey of 5-[3-cyano-4-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-difluorophenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is OYSCLNHHVOGYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H53F4N13O2/c60-50-31-52(62)48(58(77)75-23-19-73(20-24-75)55-8-4-2-6-42(55)34-65)29-46(50)39-70-13-17-72(18-14-70)56-10-9-40(27-43(56)35-66)45-28-44(36-67)57(68-37-45)74-21-25-76(26-22-74)59(78)49-30-47(51(61)32-53(49)63)38-69-11-15-71(16-12-69)54-7-3-1-5-41(54)33-64/h1-10,27-32,37H,11-26,38-39H2.

What are the key properties of 5-[3-cyano-4-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-difluorophenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

5-[3-cyano-4-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-difluorophenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 1052.15 g/mol, XLogP of 7.36, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-cyano-4-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-difluorophenyl]methyl]piperazin-1-yl]phenyl]-2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-difluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 134514054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).