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

C28H27F3N8O2 — CID 123616590

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

1-[4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 123616590) has the molecular formula C28H27F3N8O2 and a molecular weight of 564.57 g/mol. Its IUPAC name is 1-[4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 123616590
• Molecular Formula: C28H27F3N8O2
• Molecular Weight: 564.57 g/mol
• Exact Mass: 564.22
• IUPAC Name: 1-[4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• SMILES: COc1n[nH]c2ncc(C#Cc3ccnc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)cc12
• InChI: InChI=1S/C28H27F3N8O2/c1-38-9-11-39(12-10-38)17-20-5-6-21(15-23(20)28(29,30)31)34-27(40)35-24-14-18(7-8-32-24)3-4-19-13-22-25(33-16-19)36-37-26(22)41-2/h5-8,13-16H,9-12,17H2,1-2H3,(H,33,36,37)(H2,32,34,35,40)
• InChIKey: AVWWPZFUMLPSHE-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 111.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.57
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
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 1-[4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 123616590) is 1-[4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is COc1n[nH]c2ncc(C#Cc3ccnc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)cc12.

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

The InChIKey is AVWWPZFUMLPSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O2/c1-38-9-11-39(12-10-38)17-20-5-6-21(15-23(20)28(29,30)31)34-27(40)35-24-14-18(7-8-32-24)3-4-19-13-22-25(33-16-19)36-37-26(22)41-2/h5-8,13-16H,9-12,17H2,1-2H3,(H,33,36,37)(H2,32,34,35,40).

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

1-[4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 564.57 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 123616590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).