N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzoyl]amino]ethyl]pyrrole-2-carboxamide

C31H23ClFN7O2 — CID 86268018

About N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzoyl]amino]ethyl]pyrrole-2-carboxamide

N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzoyl]amino]ethyl]pyrrole-2-carboxamide (PubChem CID 86268018) has the molecular formula C31H23ClFN7O2 and a molecular weight of 580.02 g/mol. Its IUPAC name is N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzoyl]amino]ethyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzoyl]amino]ethyl]pyrrole-2-carboxamide
• PubChem CID: 86268018
• Molecular Formula: C31H23ClFN7O2
• Molecular Weight: 580.02 g/mol
• Exact Mass: 579.16
• IUPAC Name: N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzoyl]amino]ethyl]pyrrole-2-carboxamide
• SMILES: C[C@H](NC(=O)c1ccc(C#N)n1CCNC(=O)c1cccc(C#Cc2cnc3cccnn23)c1)c1c(F)cccc1Cl
• InChI: InChI=1S/C31H23ClFN7O2/c1-20(29-25(32)7-3-8-26(29)33)38-31(42)27-13-12-23(18-34)39(27)16-15-35-30(41)22-6-2-5-21(17-22)10-11-24-19-36-28-9-4-14-37-40(24)28/h2-9,12-14,17,19-20H,15-16H2,1H3,(H,35,41)(H,38,42)/t20-/m0/s1
• InChIKey: YXGKGDAAUQTNJI-FQEVSTJZSA-N
• XLogP: 4.52
• 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	580.02
LogP ≤ 5	4.52
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 N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzoyl]amino]ethyl]pyrrole-2-carboxamide?

The IUPAC name of N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzoyl]amino]ethyl]pyrrole-2-carboxamide (CID 86268018) is N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzoyl]amino]ethyl]pyrrole-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzoyl]amino]ethyl]pyrrole-2-carboxamide?

The canonical SMILES for N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzoyl]amino]ethyl]pyrrole-2-carboxamide is C[C@H](NC(=O)c1ccc(C#N)n1CCNC(=O)c1cccc(C#Cc2cnc3cccnn23)c1)c1c(F)cccc1Cl.

What is the InChIKey of N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzoyl]amino]ethyl]pyrrole-2-carboxamide?

The InChIKey is YXGKGDAAUQTNJI-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H23ClFN7O2/c1-20(29-25(32)7-3-8-26(29)33)38-31(42)27-13-12-23(18-34)39(27)16-15-35-30(41)22-6-2-5-21(17-22)10-11-24-19-36-28-9-4-14-37-40(24)28/h2-9,12-14,17,19-20H,15-16H2,1H3,(H,35,41)(H,38,42)/t20-/m0/s1.

What are the key properties of N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzoyl]amino]ethyl]pyrrole-2-carboxamide?

N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzoyl]amino]ethyl]pyrrole-2-carboxamide has a molecular weight of 580.02 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzoyl]amino]ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 86268018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).