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]-N-methylpyrrole-2-carboxamide

C33H27ClFN7O2 — CID 86268237

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]-N-methylpyrrole-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]-N-methylpyrrole-2-carboxamide (PubChem CID 86268237) has the molecular formula C33H27ClFN7O2 and a molecular weight of 608.08 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]-N-methylpyrrole-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]-N-methylpyrrole-2-carboxamide
• PubChem CID: 86268237
• Molecular Formula: C33H27ClFN7O2
• Molecular Weight: 608.08 g/mol
• Exact Mass: 607.19
• 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]-N-methylpyrrole-2-carboxamide
• SMILES: Cc1ccc(C(=O)NCCn2c(C#N)ccc2C(=O)N(C)[C@@H](C)c2c(F)cccc2Cl)cc1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C33H27ClFN7O2/c1-21-9-10-24(18-23(21)11-12-26-20-38-30-8-5-15-39-42(26)30)32(43)37-16-17-41-25(19-36)13-14-29(41)33(44)40(3)22(2)31-27(34)6-4-7-28(31)35/h4-10,13-15,18,20,22H,16-17H2,1-3H3,(H,37,43)/t22-/m0/s1
• InChIKey: PEJMLTPJOIFKKG-QFIPXVFZSA-N
• XLogP: 5.17
• TPSA: 108.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.08
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
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]-N-methylpyrrole-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]-N-methylpyrrole-2-carboxamide (CID 86268237) 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]-N-methylpyrrole-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]-N-methylpyrrole-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]-N-methylpyrrole-2-carboxamide is Cc1ccc(C(=O)NCCn2c(C#N)ccc2C(=O)N(C)[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]-N-methylpyrrole-2-carboxamide?

The InChIKey is PEJMLTPJOIFKKG-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H27ClFN7O2/c1-21-9-10-24(18-23(21)11-12-26-20-38-30-8-5-15-39-42(26)30)32(43)37-16-17-41-25(19-36)13-14-29(41)33(44)40(3)22(2)31-27(34)6-4-7-28(31)35/h4-10,13-15,18,20,22H,16-17H2,1-3H3,(H,37,43)/t22-/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]-N-methylpyrrole-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]-N-methylpyrrole-2-carboxamide has a molecular weight of 608.08 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 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]-N-methylpyrrole-2-carboxamide is sourced from PubChem (CID 86268237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).