5-cyano-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide

C32H26FN7O2 — CID 86268236

About 5-cyano-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide

5-cyano-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide (PubChem CID 86268236) has the molecular formula C32H26FN7O2 and a molecular weight of 559.61 g/mol. Its IUPAC name is 5-cyano-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide
• PubChem CID: 86268236
• Molecular Formula: C32H26FN7O2
• Molecular Weight: 559.61 g/mol
• Exact Mass: 559.21
• IUPAC Name: 5-cyano-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide
• SMILES: Cc1ccc(C(=O)NCCn2c(C#N)ccc2C(=O)N[C@@H](C)c2ccccc2F)cc1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C32H26FN7O2/c1-21-9-10-24(18-23(21)11-12-26-20-36-30-8-5-15-37-40(26)30)31(41)35-16-17-39-25(19-34)13-14-29(39)32(42)38-22(2)27-6-3-4-7-28(27)33/h3-10,13-15,18,20,22H,16-17H2,1-2H3,(H,35,41)(H,38,42)/t22-/m0/s1
• InChIKey: IDILEVAFCAITNN-QFIPXVFZSA-N
• XLogP: 4.17
• TPSA: 117.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.61
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-cyano-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide (CID 86268236) is 5-cyano-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide.

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

The canonical SMILES for 5-cyano-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide is Cc1ccc(C(=O)NCCn2c(C#N)ccc2C(=O)N[C@@H](C)c2ccccc2F)cc1C#Cc1cnc2cccnn12.

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

The InChIKey is IDILEVAFCAITNN-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H26FN7O2/c1-21-9-10-24(18-23(21)11-12-26-20-36-30-8-5-15-37-40(26)30)31(41)35-16-17-39-25(19-34)13-14-29(39)32(42)38-22(2)27-6-3-4-7-28(27)33/h3-10,13-15,18,20,22H,16-17H2,1-2H3,(H,35,41)(H,38,42)/t22-/m0/s1.

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

5-cyano-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide has a molecular weight of 559.61 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-[(1S)-1-(2-fluorophenyl)ethyl]-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 86268236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).