3-[2-(7-fluoro-5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C29H22F4N6O — CID 151937905

About 3-[2-(7-fluoro-5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-(7-fluoro-5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 151937905) has the molecular formula C29H22F4N6O and a molecular weight of 546.53 g/mol. Its IUPAC name is 3-[2-(7-fluoro-5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(7-fluoro-5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 151937905
• Molecular Formula: C29H22F4N6O
• Molecular Weight: 546.53 g/mol
• Exact Mass: 546.18
• IUPAC Name: 3-[2-(7-fluoro-5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: CC1=CNN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5[nH]cc(F)c5n4)c3)cc2C(F)(F)F)C=C1
• InChI: InChI=1S/C29H22F4N6O/c1-17-9-10-39(36-13-17)16-21-6-7-22(12-24(21)29(31,32)33)38-28(40)20-4-3-18(2)19(11-20)5-8-23-14-34-27-26(37-23)25(30)15-35-27/h3-4,6-7,9-15,36H,16H2,1-2H3,(H,34,35)(H,38,40)
• InChIKey: TUAKMNGUAAJIRO-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.53
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(7-fluoro-5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-(7-fluoro-5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 151937905) is 3-[2-(7-fluoro-5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-(7-fluoro-5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-(7-fluoro-5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CC1=CNN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5[nH]cc(F)c5n4)c3)cc2C(F)(F)F)C=C1.

What is the InChIKey of 3-[2-(7-fluoro-5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is TUAKMNGUAAJIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F4N6O/c1-17-9-10-39(36-13-17)16-21-6-7-22(12-24(21)29(31,32)33)38-28(40)20-4-3-18(2)19(11-20)5-8-23-14-34-27-26(37-23)25(30)15-35-27/h3-4,6-7,9-15,36H,16H2,1-2H3,(H,34,35)(H,38,40).

What are the key properties of 3-[2-(7-fluoro-5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-[2-(7-fluoro-5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 546.53 g/mol, XLogP of 5.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(7-fluoro-5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 151937905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).