N-[4-chloro-3-[1-[[5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carbonyl]amino]ethyl]-2-fluorophenyl]-5-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl]-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carbonitrilium

C69H57Cl2F2N14O4+ — CID 123894430

About N-[4-chloro-3-[1-[[5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carbonyl]amino]ethyl]-2-fluorophenyl]-5-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl]-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carbonitrilium

N-[4-chloro-3-[1-[[5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carbonyl]amino]ethyl]-2-fluorophenyl]-5-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl]-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carbonitrilium (PubChem CID 123894430) has the molecular formula C69H57Cl2F2N14O4+ and a molecular weight of 1255.21 g/mol. Its IUPAC name is N-[4-chloro-3-[1-[[5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carbonyl]amino]ethyl]-2-fluorophenyl]-5-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl]-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carbonitrilium.

Molecular Properties

• Compound Name: N-[4-chloro-3-[1-[[5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carbonyl]amino]ethyl]-2-fluorophenyl]-5-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl]-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carbonitrilium
• PubChem CID: 123894430
• Molecular Formula: C69H57Cl2F2N14O4+
• Molecular Weight: 1255.21 g/mol
• Exact Mass: 1253.40
• IUPAC Name: N-[4-chloro-3-[1-[[5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carbonyl]amino]ethyl]-2-fluorophenyl]-5-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl]-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carbonitrilium
• SMILES: Cc1ccc(C(=O)NCCCn2c(C#N)ccc2C(=O)NC(C)c2c(Cl)ccc([N+]#Cc3ccc(C(=O)NC(C)c4c(F)cccc4Cl)n3CC3CCN(C(=O)c4ccc(C)c(C#Cc5cnc6cccnn56)c4)CC3)c2F)cc1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C69H56Cl2F2N14O4/c1-42-13-15-49(35-47(42)17-19-53-39-77-61-11-6-30-79-86(53)61)66(88)75-29-8-32-84-51(37-74)21-25-59(84)67(89)82-45(4)64-56(71)23-24-58(65(64)73)76-38-52-22-26-60(68(90)81-44(3)63-55(70)9-5-10-57(63)72)85(52)41-46-27-33-83(34-28-46)69(91)50-16-14-43(2)48(36-50)18-20-54-40-78-62-12-7-31-80-87(54)62/h5-7,9-16,21-26,30-31,35-36,39-40,44-46H,8,27-29,32-34,41H2,1-4H3,(H2-,75,81,82,88,89,90)/p+1
• InChIKey: YNXWNBKWFVIVHC-UHFFFAOYSA-O
• XLogP: 11.62
• TPSA: 206.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.21
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[1-[[5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carbonyl]amino]ethyl]-2-fluorophenyl]-5-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl]-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carbonitrilium?

The IUPAC name of N-[4-chloro-3-[1-[[5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carbonyl]amino]ethyl]-2-fluorophenyl]-5-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl]-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carbonitrilium (CID 123894430) is N-[4-chloro-3-[1-[[5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carbonyl]amino]ethyl]-2-fluorophenyl]-5-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl]-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carbonitrilium.

What is the SMILES notation for N-[4-chloro-3-[1-[[5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carbonyl]amino]ethyl]-2-fluorophenyl]-5-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl]-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carbonitrilium?

The canonical SMILES for N-[4-chloro-3-[1-[[5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carbonyl]amino]ethyl]-2-fluorophenyl]-5-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl]-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carbonitrilium is Cc1ccc(C(=O)NCCCn2c(C#N)ccc2C(=O)NC(C)c2c(Cl)ccc([N+]#Cc3ccc(C(=O)NC(C)c4c(F)cccc4Cl)n3CC3CCN(C(=O)c4ccc(C)c(C#Cc5cnc6cccnn56)c4)CC3)c2F)cc1C#Cc1cnc2cccnn12.

What is the InChIKey of N-[4-chloro-3-[1-[[5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carbonyl]amino]ethyl]-2-fluorophenyl]-5-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl]-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carbonitrilium?

The InChIKey is YNXWNBKWFVIVHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C69H56Cl2F2N14O4/c1-42-13-15-49(35-47(42)17-19-53-39-77-61-11-6-30-79-86(53)61)66(88)75-29-8-32-84-51(37-74)21-25-59(84)67(89)82-45(4)64-56(71)23-24-58(65(64)73)76-38-52-22-26-60(68(90)81-44(3)63-55(70)9-5-10-57(63)72)85(52)41-46-27-33-83(34-28-46)69(91)50-16-14-43(2)48(36-50)18-20-54-40-78-62-12-7-31-80-87(54)62/h5-7,9-16,21-26,30-31,35-36,39-40,44-46H,8,27-29,32-34,41H2,1-4H3,(H2-,75,81,82,88,89,90)/p+1.

What are the key properties of N-[4-chloro-3-[1-[[5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carbonyl]amino]ethyl]-2-fluorophenyl]-5-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl]-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carbonitrilium?

N-[4-chloro-3-[1-[[5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carbonyl]amino]ethyl]-2-fluorophenyl]-5-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl]-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carbonitrilium has a molecular weight of 1255.21 g/mol, XLogP of 11.62, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[1-[[5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carbonyl]amino]ethyl]-2-fluorophenyl]-5-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl]-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carbonitrilium is sourced from PubChem (CID 123894430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).