2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one

C28H27ClF3N5O4 — CID 46103527

About 2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one

2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one (PubChem CID 46103527) has the molecular formula C28H27ClF3N5O4 and a molecular weight of 590.00 g/mol. Its IUPAC name is 2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one.

Molecular Properties

• Compound Name: 2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
• PubChem CID: 46103527
• Molecular Formula: C28H27ClF3N5O4
• Molecular Weight: 590.00 g/mol
• Exact Mass: 589.17
• IUPAC Name: 2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
• SMILES: Cc1nn(C)c2ncc(C(=O)N3CCCN(Cc4cc(=O)c(OCc5ccc(C(F)(F)F)cc5)co4)CC3)c(Cl)c12
• InChI: InChI=1S/C28H27ClF3N5O4/c1-17-24-25(29)21(13-33-26(24)35(2)34-17)27(39)37-9-3-8-36(10-11-37)14-20-12-22(38)23(16-40-20)41-15-18-4-6-19(7-5-18)28(30,31)32/h4-7,12-13,16H,3,8-11,14-15H2,1-2H3
• InChIKey: OSMDJKNODISFIY-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 93.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.00
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one?

The IUPAC name of 2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one (CID 46103527) is 2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one.

What is the SMILES notation for 2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one?

The canonical SMILES for 2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one is Cc1nn(C)c2ncc(C(=O)N3CCCN(Cc4cc(=O)c(OCc5ccc(C(F)(F)F)cc5)co4)CC3)c(Cl)c12.

What is the InChIKey of 2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one?

The InChIKey is OSMDJKNODISFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N5O4/c1-17-24-25(29)21(13-33-26(24)35(2)34-17)27(39)37-9-3-8-36(10-11-37)14-20-12-22(38)23(16-40-20)41-15-18-4-6-19(7-5-18)28(30,31)32/h4-7,12-13,16H,3,8-11,14-15H2,1-2H3.

What are the key properties of 2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one?

2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one has a molecular weight of 590.00 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one is sourced from PubChem (CID 46103527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).