N-[4-[[4-[[5-[2-[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-6-methyl-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]benzamide

C57H54ClF6N9O2 — CID 162614239

About N-[4-[[4-[[5-[2-[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-6-methyl-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]benzamide

N-[4-[[4-[[5-[2-[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-6-methyl-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]benzamide (PubChem CID 162614239) has the molecular formula C57H54ClF6N9O2 and a molecular weight of 1046.56 g/mol. Its IUPAC name is N-[4-[[4-[[5-[2-[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-6-methyl-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[4-[[5-[2-[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-6-methyl-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]benzamide
• PubChem CID: 162614239
• Molecular Formula: C57H54ClF6N9O2
• Molecular Weight: 1046.56 g/mol
• Exact Mass: 1045.40
• IUPAC Name: N-[4-[[4-[[5-[2-[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-6-methyl-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]benzamide
• SMILES: CNc1cncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(Cc5cnc(C)c(C#Cc6cc(C(=O)Nc7ccc(CN8CCN(C)CC8)c(C(F)(F)F)c7)ccc6Cl)c5)CC4)c(C(F)(F)F)c3)ccc2C)c1
• InChI: InChI=1S/C57H54ClF6N9O2/c1-37-5-7-44(27-41(37)8-6-39-26-50(65-3)33-66-31-39)54(74)68-48-15-12-47(52(29-48)57(62,63)64)36-73-23-21-71(22-24-73)34-40-25-42(38(2)67-32-40)9-10-43-28-45(13-16-53(43)58)55(75)69-49-14-11-46(51(30-49)56(59,60)61)35-72-19-17-70(4)18-20-72/h5,7,11-16,25-33,65H,17-24,34-36H2,1-4H3,(H,68,74)(H,69,75)
• InChIKey: UDNNNFGTBLJLRJ-UHFFFAOYSA-N
• XLogP: 10.20
• TPSA: 108.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1046.56
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[[5-[2-[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-6-methyl-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]benzamide?

The IUPAC name of N-[4-[[4-[[5-[2-[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-6-methyl-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]benzamide (CID 162614239) is N-[4-[[4-[[5-[2-[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-6-methyl-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]benzamide.

What is the SMILES notation for N-[4-[[4-[[5-[2-[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-6-methyl-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]benzamide?

The canonical SMILES for N-[4-[[4-[[5-[2-[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-6-methyl-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]benzamide is CNc1cncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(Cc5cnc(C)c(C#Cc6cc(C(=O)Nc7ccc(CN8CCN(C)CC8)c(C(F)(F)F)c7)ccc6Cl)c5)CC4)c(C(F)(F)F)c3)ccc2C)c1.

What is the InChIKey of N-[4-[[4-[[5-[2-[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-6-methyl-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]benzamide?

The InChIKey is UDNNNFGTBLJLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H54ClF6N9O2/c1-37-5-7-44(27-41(37)8-6-39-26-50(65-3)33-66-31-39)54(74)68-48-15-12-47(52(29-48)57(62,63)64)36-73-23-21-71(22-24-73)34-40-25-42(38(2)67-32-40)9-10-43-28-45(13-16-53(43)58)55(75)69-49-14-11-46(51(30-49)56(59,60)61)35-72-19-17-70(4)18-20-72/h5,7,11-16,25-33,65H,17-24,34-36H2,1-4H3,(H,68,74)(H,69,75).

What are the key properties of N-[4-[[4-[[5-[2-[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-6-methyl-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]benzamide?

N-[4-[[4-[[5-[2-[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-6-methyl-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]benzamide has a molecular weight of 1046.56 g/mol, XLogP of 10.20, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[[5-[2-[2-chloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-6-methyl-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(methylamino)-3-pyridinyl]ethynyl]benzamide is sourced from PubChem (CID 162614239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).