1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-2-pyridinyl]urea

C28H27F3N8O — CID 123619558

About 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-2-pyridinyl]urea

1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-2-pyridinyl]urea (PubChem CID 123619558) has the molecular formula C28H27F3N8O and a molecular weight of 548.57 g/mol. Its IUPAC name is 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-2-pyridinyl]urea
• PubChem CID: 123619558
• Molecular Formula: C28H27F3N8O
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.23
• IUPAC Name: 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-2-pyridinyl]urea
• SMILES: CCN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5[nH]ccc5n4)ccn3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C28H27F3N8O/c1-2-38-11-13-39(14-12-38)18-20-4-6-21(16-23(20)28(29,30)31)36-27(40)37-25-15-19(7-9-32-25)3-5-22-17-34-26-24(35-22)8-10-33-26/h4,6-10,15-17H,2,11-14,18H2,1H3,(H,33,34)(H2,32,36,37,40)
• InChIKey: YMZMHVGEVBWJDD-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 102.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-2-pyridinyl]urea?

The IUPAC name of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-2-pyridinyl]urea (CID 123619558) is 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-2-pyridinyl]urea.

What is the SMILES notation for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-2-pyridinyl]urea?

The canonical SMILES for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-2-pyridinyl]urea is CCN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5[nH]ccc5n4)ccn3)cc2C(F)(F)F)CC1.

What is the InChIKey of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-2-pyridinyl]urea?

The InChIKey is YMZMHVGEVBWJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O/c1-2-38-11-13-39(14-12-38)18-20-4-6-21(16-23(20)28(29,30)31)36-27(40)37-25-15-19(7-9-32-25)3-5-22-17-34-26-24(35-22)8-10-33-26/h4,6-10,15-17H,2,11-14,18H2,1H3,(H,33,34)(H2,32,36,37,40).

What are the key properties of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-2-pyridinyl]urea?

1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-2-pyridinyl]urea has a molecular weight of 548.57 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]-2-pyridinyl]urea is sourced from PubChem (CID 123619558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).