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

C28H27F3N8O — CID 123687280

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

1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]urea (PubChem CID 123687280) 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-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]urea
• PubChem CID: 123687280
• 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-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]urea
• SMILES: CCN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5[nH]ncc5c4)ccn3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C28H27F3N8O/c1-2-38-9-11-39(12-10-38)18-21-5-6-23(15-24(21)28(29,30)31)35-27(40)36-25-14-19(7-8-32-25)3-4-20-13-22-17-34-37-26(22)33-16-20/h5-8,13-17H,2,9-12,18H2,1H3,(H,33,34,37)(H2,32,35,36,40)
• InChIKey: RRKAIUDNXNTHLQ-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-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]urea?

The IUPAC name of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]urea (CID 123687280) is 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]urea.

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

The canonical SMILES for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]urea is CCN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5[nH]ncc5c4)ccn3)cc2C(F)(F)F)CC1.

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

The InChIKey is RRKAIUDNXNTHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O/c1-2-38-9-11-39(12-10-38)18-21-5-6-23(15-24(21)28(29,30)31)35-27(40)36-25-14-19(7-8-32-25)3-4-20-13-22-17-34-37-26(22)33-16-20/h5-8,13-17H,2,9-12,18H2,1H3,(H,33,34,37)(H2,32,35,36,40).

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

1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[2-(1H-pyrazolo[5,4-b]pyridin-5-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-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]urea is sourced from PubChem (CID 123687280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).