1-[4-[3-amino-6-tert-butyl-1-(2-hydroxyethyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C26H27F3N6O2 — CID 59592731

About 1-[4-[3-amino-6-tert-butyl-1-(2-hydroxyethyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[3-amino-6-tert-butyl-1-(2-hydroxyethyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 59592731) has the molecular formula C26H27F3N6O2 and a molecular weight of 512.54 g/mol. Its IUPAC name is 1-[4-[3-amino-6-tert-butyl-1-(2-hydroxyethyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[3-amino-6-tert-butyl-1-(2-hydroxyethyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 59592731
• Molecular Formula: C26H27F3N6O2
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.21
• IUPAC Name: 1-[4-[3-amino-6-tert-butyl-1-(2-hydroxyethyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CC(C)(C)c1cc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)nn(CCO)c2n1
• InChI: InChI=1S/C26H27F3N6O2/c1-25(2,3)20-14-19(21-22(30)34-35(11-12-36)23(21)33-20)15-7-9-17(10-8-15)31-24(37)32-18-6-4-5-16(13-18)26(27,28)29/h4-10,13-14,36H,11-12H2,1-3H3,(H2,30,34)(H2,31,32,37)
• InChIKey: TUONPUQFQFTBDC-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 118.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-6-tert-butyl-1-(2-hydroxyethyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[3-amino-6-tert-butyl-1-(2-hydroxyethyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 59592731) is 1-[4-[3-amino-6-tert-butyl-1-(2-hydroxyethyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[3-amino-6-tert-butyl-1-(2-hydroxyethyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[3-amino-6-tert-butyl-1-(2-hydroxyethyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CC(C)(C)c1cc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)nn(CCO)c2n1.

What is the InChIKey of 1-[4-[3-amino-6-tert-butyl-1-(2-hydroxyethyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is TUONPUQFQFTBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2/c1-25(2,3)20-14-19(21-22(30)34-35(11-12-36)23(21)33-20)15-7-9-17(10-8-15)31-24(37)32-18-6-4-5-16(13-18)26(27,28)29/h4-10,13-14,36H,11-12H2,1-3H3,(H2,30,34)(H2,31,32,37).

What are the key properties of 1-[4-[3-amino-6-tert-butyl-1-(2-hydroxyethyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[4-[3-amino-6-tert-butyl-1-(2-hydroxyethyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 512.54 g/mol, XLogP of 5.63, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-amino-6-tert-butyl-1-(2-hydroxyethyl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 59592731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).