N-[3-chloro-4-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-5-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 123897898

About N-[3-chloro-4-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-5-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-[3-chloro-4-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-5-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 123897898) has the molecular formula C63H48ClF2N14O4+ and a molecular weight of 1138.62 g/mol. Its IUPAC name is N-[3-chloro-4-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-5-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-[3-chloro-4-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-5-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: 123897898
• Molecular Formula: C63H48ClF2N14O4+
• Molecular Weight: 1138.62 g/mol
• Exact Mass: 1137.36
• IUPAC Name: N-[3-chloro-4-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-5-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(F)cc([N+]#Cc3ccc(C(=O)NC(C)c4ccccc4F)n3CCNC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2Cl)cc1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C63H47ClF2N14O4/c1-39-12-14-44(30-42(39)16-18-49-36-71-58-10-6-24-74-79(49)58)60(81)68-26-28-77-47(34-67)20-22-56(77)62(83)73-38-52-53(64)32-46(33-55(52)66)70-35-48-21-23-57(63(84)76-41(3)51-8-4-5-9-54(51)65)78(48)29-27-69-61(82)45-15-13-40(2)43(31-45)17-19-50-37-72-59-11-7-25-75-80(50)59/h4-15,20-25,30-33,36-37,41H,26-29,38H2,1-3H3,(H3-,68,69,73,76,81,82,83,84)/p+1
• InChIKey: XRNGGHXIAAJJAP-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-[3-chloro-4-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-5-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-[3-chloro-4-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-5-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 123897898) is N-[3-chloro-4-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-5-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-[3-chloro-4-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-5-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-[3-chloro-4-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-5-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(F)cc([N+]#Cc3ccc(C(=O)NC(C)c4ccccc4F)n3CCNC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2Cl)cc1C#Cc1cnc2cccnn12.

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

What are the key properties of N-[3-chloro-4-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-5-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-[3-chloro-4-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-5-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-[3-chloro-4-[[[5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carbonyl]amino]methyl]-5-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 123897898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).