N-[4-chloro-3-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-2-fluorophenyl]-5-[1-(2-fluorophenyl)ethylcarbamoyl]-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonitrilium

C63H48ClF2N14O4+ — CID 123634280

About N-[4-chloro-3-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-2-fluorophenyl]-5-[1-(2-fluorophenyl)ethylcarbamoyl]-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonitrilium

N-[4-chloro-3-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-2-fluorophenyl]-5-[1-(2-fluorophenyl)ethylcarbamoyl]-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonitrilium (PubChem CID 123634280) has the molecular formula C63H48ClF2N14O4+ and a molecular weight of 1138.62 g/mol. Its IUPAC name is N-[4-chloro-3-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-2-fluorophenyl]-5-[1-(2-fluorophenyl)ethylcarbamoyl]-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonitrilium.

Molecular Properties

• Compound Name: N-[4-chloro-3-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-2-fluorophenyl]-5-[1-(2-fluorophenyl)ethylcarbamoyl]-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonitrilium
• PubChem CID: 123634280
• Molecular Formula: C63H48ClF2N14O4+
• Molecular Weight: 1138.62 g/mol
• Exact Mass: 1137.36
• IUPAC Name: N-[4-chloro-3-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-2-fluorophenyl]-5-[1-(2-fluorophenyl)ethylcarbamoyl]-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonitrilium
• SMILES: Cc1ccc(C(=O)NCCn2c(C#N)ccc2C(=O)NCc2c(Cl)ccc([N+]#Cc3ccc(C(=O)NC(C)c4ccccc4F)n3CCNC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)c2F)cc1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C63H47ClF2N14O4/c1-39-12-14-44(32-42(39)16-18-48-36-71-57-10-6-26-74-79(48)57)60(81)68-28-30-77-46(34-67)20-24-55(77)62(83)73-38-51-52(64)22-23-54(59(51)66)70-35-47-21-25-56(63(84)76-41(3)50-8-4-5-9-53(50)65)78(47)31-29-69-61(82)45-15-13-40(2)43(33-45)17-19-49-37-72-58-11-7-27-75-80(49)58/h4-15,20-27,32-33,36-37,41H,28-31,38H2,1-3H3,(H3-,68,69,73,76,81,82,83,84)/p+1
• InChIKey: BQQXUMLPTGHTLI-UHFFFAOYSA-O
• XLogP: 8.89
• TPSA: 214.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.62
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-2-fluorophenyl]-5-[1-(2-fluorophenyl)ethylcarbamoyl]-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonitrilium?

The IUPAC name of N-[4-chloro-3-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-2-fluorophenyl]-5-[1-(2-fluorophenyl)ethylcarbamoyl]-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonitrilium (CID 123634280) is N-[4-chloro-3-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-2-fluorophenyl]-5-[1-(2-fluorophenyl)ethylcarbamoyl]-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonitrilium.

What is the SMILES notation for N-[4-chloro-3-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-2-fluorophenyl]-5-[1-(2-fluorophenyl)ethylcarbamoyl]-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonitrilium?

The canonical SMILES for N-[4-chloro-3-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-2-fluorophenyl]-5-[1-(2-fluorophenyl)ethylcarbamoyl]-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonitrilium is Cc1ccc(C(=O)NCCn2c(C#N)ccc2C(=O)NCc2c(Cl)ccc([N+]#Cc3ccc(C(=O)NC(C)c4ccccc4F)n3CCNC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)c2F)cc1C#Cc1cnc2cccnn12.

What is the InChIKey of N-[4-chloro-3-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-2-fluorophenyl]-5-[1-(2-fluorophenyl)ethylcarbamoyl]-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonitrilium?

The InChIKey is BQQXUMLPTGHTLI-UHFFFAOYSA-O. The full InChI is InChI=1S/C63H47ClF2N14O4/c1-39-12-14-44(32-42(39)16-18-48-36-71-57-10-6-26-74-79(48)57)60(81)68-28-30-77-46(34-67)20-24-55(77)62(83)73-38-51-52(64)22-23-54(59(51)66)70-35-47-21-25-56(63(84)76-41(3)50-8-4-5-9-53(50)65)78(47)31-29-69-61(82)45-15-13-40(2)43(33-45)17-19-49-37-72-58-11-7-27-75-80(49)58/h4-15,20-27,32-33,36-37,41H,28-31,38H2,1-3H3,(H3-,68,69,73,76,81,82,83,84)/p+1.

What are the key properties of N-[4-chloro-3-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-2-fluorophenyl]-5-[1-(2-fluorophenyl)ethylcarbamoyl]-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonitrilium?

N-[4-chloro-3-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-2-fluorophenyl]-5-[1-(2-fluorophenyl)ethylcarbamoyl]-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonitrilium has a molecular weight of 1138.62 g/mol, XLogP of 8.89, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-2-fluorophenyl]-5-[1-(2-fluorophenyl)ethylcarbamoyl]-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonitrilium is sourced from PubChem (CID 123634280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).