N-[(2-chloro-6-fluorophenyl)methyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide

C31H23ClFN7O2 — CID 86268019

About N-[(2-chloro-6-fluorophenyl)methyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide

N-[(2-chloro-6-fluorophenyl)methyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide (PubChem CID 86268019) has the molecular formula C31H23ClFN7O2 and a molecular weight of 580.02 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2-chloro-6-fluorophenyl)methyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide
• PubChem CID: 86268019
• Molecular Formula: C31H23ClFN7O2
• Molecular Weight: 580.02 g/mol
• Exact Mass: 579.16
• IUPAC Name: N-[(2-chloro-6-fluorophenyl)methyl]-5-cyano-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)NCc2c(F)cccc2Cl)cc1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C31H23ClFN7O2/c1-20-7-8-22(16-21(20)9-10-24-18-36-29-6-3-13-38-40(24)29)30(41)35-14-15-39-23(17-34)11-12-28(39)31(42)37-19-25-26(32)4-2-5-27(25)33/h2-8,11-13,16,18H,14-15,19H2,1H3,(H,35,41)(H,37,42)
• InChIKey: VVCHFABSGGLHFN-UHFFFAOYSA-N
• XLogP: 4.26
• 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	4.26
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-[(2-chloro-6-fluorophenyl)methyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide?

The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide (CID 86268019) is N-[(2-chloro-6-fluorophenyl)methyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide.

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

The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-5-cyano-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)NCc2c(F)cccc2Cl)cc1C#Cc1cnc2cccnn12.

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

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

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

N-[(2-chloro-6-fluorophenyl)methyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide has a molecular weight of 580.02 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chloro-6-fluorophenyl)methyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 86268019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).