7-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C25H18F6N6O2 — CID 160793592

About 7-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 160793592) has the molecular formula C25H18F6N6O2 and a molecular weight of 548.45 g/mol. Its IUPAC name is 7-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 7-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 160793592
• Molecular Formula: C25H18F6N6O2
• Molecular Weight: 548.45 g/mol
• Exact Mass: 548.14
• IUPAC Name: 7-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: Cc1cc(C(F)(F)F)n(-c2ccc(CN3C(=O)Cc4cnc(-c5cccnc5OCC(F)(F)F)nc43)cc2)n1
• InChI: InChI=1S/C25H18F6N6O2/c1-14-9-19(25(29,30)31)37(35-14)17-6-4-15(5-7-17)12-36-20(38)10-16-11-33-21(34-22(16)36)18-3-2-8-32-23(18)39-13-24(26,27)28/h2-9,11H,10,12-13H2,1H3
• InChIKey: XCILCFLJBMDLCH-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 86.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.45
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 7-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 160793592) is 7-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 7-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 7-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1cc(C(F)(F)F)n(-c2ccc(CN3C(=O)Cc4cnc(-c5cccnc5OCC(F)(F)F)nc43)cc2)n1.

What is the InChIKey of 7-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is XCILCFLJBMDLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6N6O2/c1-14-9-19(25(29,30)31)37(35-14)17-6-4-15(5-7-17)12-36-20(38)10-16-11-33-21(34-22(16)36)18-3-2-8-32-23(18)39-13-24(26,27)28/h2-9,11H,10,12-13H2,1H3.

What are the key properties of 7-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

7-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 548.45 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 160793592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).