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

C32H25ClFN7O2 — CID 86268016

About N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]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)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide (PubChem CID 86268016) has the molecular formula C32H25ClFN7O2 and a molecular weight of 594.05 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)-4-methylbenzoyl]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)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide
• PubChem CID: 86268016
• Molecular Formula: C32H25ClFN7O2
• Molecular Weight: 594.05 g/mol
• Exact Mass: 593.17
• IUPAC Name: N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-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)N[C@@H](C)c2c(F)cccc2Cl)cc1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C32H25ClFN7O2/c1-20-8-9-23(17-22(20)10-11-25-19-37-29-7-4-14-38-41(25)29)31(42)36-15-16-40-24(18-35)12-13-28(40)32(43)39-21(2)30-26(33)5-3-6-27(30)34/h3-9,12-14,17,19,21H,15-16H2,1-2H3,(H,36,42)(H,39,43)/t21-/m0/s1
• InChIKey: OECYTMGMXDMENW-NRFANRHFSA-N
• XLogP: 4.82
• TPSA: 117.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.05
LogP ≤ 5	4.82
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)-4-methylbenzoyl]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)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide (CID 86268016) is N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-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-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-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-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-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)N[C@@H](C)c2c(F)cccc2Cl)cc1C#Cc1cnc2cccnn12.

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)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide?

The InChIKey is OECYTMGMXDMENW-NRFANRHFSA-N. The full InChI is InChI=1S/C32H25ClFN7O2/c1-20-8-9-23(17-22(20)10-11-25-19-37-29-7-4-14-38-41(25)29)31(42)36-15-16-40-24(18-35)12-13-28(40)32(43)39-21(2)30-26(33)5-3-6-27(30)34/h3-9,12-14,17,19,21H,15-16H2,1-2H3,(H,36,42)(H,39,43)/t21-/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)-4-methylbenzoyl]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)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide has a molecular weight of 594.05 g/mol, XLogP of 4.82, 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)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 86268016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).