5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one

C27H23F5N6O2 — CID 174222489

About 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one

5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one (PubChem CID 174222489) has the molecular formula C27H23F5N6O2 and a molecular weight of 558.51 g/mol. Its IUPAC name is 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one
• PubChem CID: 174222489
• Molecular Formula: C27H23F5N6O2
• Molecular Weight: 558.51 g/mol
• Exact Mass: 558.18
• IUPAC Name: 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one
• SMILES: CC(Nc1nc(C(F)(F)F)nc2c1cc(-c1ccc(=O)n(C)c1)c1c2cnn1C)c1cccc(C(F)(F)CO)c1
• InChI: InChI=1S/C27H23F5N6O2/c1-14(15-5-4-6-17(9-15)26(28,29)13-39)34-24-19-10-18(16-7-8-21(40)37(2)12-16)23-20(11-33-38(23)3)22(19)35-25(36-24)27(30,31)32/h4-12,14,39H,13H2,1-3H3,(H,34,35,36)
• InChIKey: FSGYQOMGSJAGNL-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 97.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one?

The IUPAC name of 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one (CID 174222489) is 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one.

What is the SMILES notation for 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one?

The canonical SMILES for 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one is CC(Nc1nc(C(F)(F)F)nc2c1cc(-c1ccc(=O)n(C)c1)c1c2cnn1C)c1cccc(C(F)(F)CO)c1.

What is the InChIKey of 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one?

The InChIKey is FSGYQOMGSJAGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N6O2/c1-14(15-5-4-6-17(9-15)26(28,29)13-39)34-24-19-10-18(16-7-8-21(40)37(2)12-16)23-20(11-33-38(23)3)22(19)35-25(36-24)27(30,31)32/h4-12,14,39H,13H2,1-3H3,(H,34,35,36).

What are the key properties of 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one?

5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one has a molecular weight of 558.51 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-7-methyl-2-(trifluoromethyl)pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 174222489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).