1-[2-hydroxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C27H28F3N7O2 — CID 135966940

About 1-[2-hydroxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[2-hydroxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 135966940) has the molecular formula C27H28F3N7O2 and a molecular weight of 539.56 g/mol. Its IUPAC name is 1-[2-hydroxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-hydroxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 135966940
• Molecular Formula: C27H28F3N7O2
• Molecular Weight: 539.56 g/mol
• Exact Mass: 539.23
• IUPAC Name: 1-[2-hydroxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• SMILES: CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cncc5c4cnn5C)cc3O)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C27H28F3N7O2/c1-35-7-9-37(10-8-35)16-18-3-5-19(12-22(18)27(28,29)30)33-26(39)34-23-6-4-17(11-25(23)38)20-13-31-15-24-21(20)14-32-36(24)2/h3-6,11-15,38H,7-10,16H2,1-2H3,(H2,33,34,39)
• InChIKey: TVCWIBOEERGKLP-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 98.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.56
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-hydroxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 135966940) is 1-[2-hydroxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-hydroxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-hydroxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cncc5c4cnn5C)cc3O)cc2C(F)(F)F)CC1.

What is the InChIKey of 1-[2-hydroxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The InChIKey is TVCWIBOEERGKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O2/c1-35-7-9-37(10-8-35)16-18-3-5-19(12-22(18)27(28,29)30)33-26(39)34-23-6-4-17(11-25(23)38)20-13-31-15-24-21(20)14-32-36(24)2/h3-6,11-15,38H,7-10,16H2,1-2H3,(H2,33,34,39).

What are the key properties of 1-[2-hydroxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

1-[2-hydroxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 539.56 g/mol, XLogP of 4.75, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-hydroxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 135966940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).