2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone

C31H21F5N6O — CID 159495385

About 2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone

2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 159495385) has the molecular formula C31H21F5N6O and a molecular weight of 588.54 g/mol. Its IUPAC name is 2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 159495385
• Molecular Formula: C31H21F5N6O
• Molecular Weight: 588.54 g/mol
• Exact Mass: 588.17
• IUPAC Name: 2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone
• SMILES: Cc1cnn(-c2cc(C(=O)Cc3ccc(F)c(Cc4ncccc4-c4ncnc5c4N=CC5)c3F)cc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C31H21F5N6O/c1-17-14-41-42(15-17)21-10-19(9-20(12-21)31(34,35)36)27(43)11-18-4-5-24(32)23(28(18)33)13-26-22(3-2-7-37-26)29-30-25(6-8-38-30)39-16-40-29/h2-5,7-10,12,14-16H,6,11,13H2,1H3
• InChIKey: CLCYDGVHMGYRHI-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 85.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.54
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone (CID 159495385) is 2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone.

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

The canonical SMILES for 2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone is Cc1cnn(-c2cc(C(=O)Cc3ccc(F)c(Cc4ncccc4-c4ncnc5c4N=CC5)c3F)cc(C(F)(F)F)c2)c1.

What is the InChIKey of 2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone?

The InChIKey is CLCYDGVHMGYRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F5N6O/c1-17-14-41-42(15-17)21-10-19(9-20(12-21)31(34,35)36)27(43)11-18-4-5-24(32)23(28(18)33)13-26-22(3-2-7-37-26)29-30-25(6-8-38-30)39-16-40-29/h2-5,7-10,12,14-16H,6,11,13H2,1H3.

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

2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 588.54 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 159495385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).