Butoxycarbonyl-[2-(5,5-difluoro-2-hydroxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid

C₂₃H₂₃F₅N₆O₆ — CID 146448393

About Butoxycarbonyl-[2-(5,5-difluoro-2-hydroxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid

Butoxycarbonyl-[2-(5,5-difluoro-2-hydroxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid (PubChem CID 146448393) has the molecular formula C₂₃H₂₃F₅N₆O₆ and a molecular weight of 574.46 g/mol. Its IUPAC name is butoxycarbonyl-[2-(5,5-difluoro-2-hydroxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: Butoxycarbonyl-[2-(5,5-difluoro-2-hydroxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid
• PubChem CID: 146448393
• Molecular Formula: C₂₃H₂₃F₅N₆O₆
• Molecular Weight: 574.46 g/mol
• Exact Mass: 574.16
• IUPAC Name: butoxycarbonyl-[2-(5,5-difluoro-2-hydroxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid
• SMILES: CCCCOC(=O)N(C(=O)O)c1ncnc2nn(C3CC(F)(F)CCC3O)c(Oc3cc(C(F)(F)F)ccn3)c12
• InChI: InChI=1S/C23H23F5N6O6/c1-2-3-8-39-21(38)33(20(36)37)18-16-17(30-11-31-18)32-34(13-10-22(24,25)6-4-14(13)35)19(16)40-15-9-12(5-7-29-15)23(26,27)28/h5,7,9,11,13-14,35H,2-4,6,8,10H2,1H3,(H,36,37)
• InChIKey: UWECPXCRZAWTIU-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 152.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.46
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Butoxycarbonyl-[2-(5,5-difluoro-2-hydroxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid?

The IUPAC name of Butoxycarbonyl-[2-(5,5-difluoro-2-hydroxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid (CID 146448393) is butoxycarbonyl-[2-(5,5-difluoro-2-hydroxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid.

What is the SMILES notation for Butoxycarbonyl-[2-(5,5-difluoro-2-hydroxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid?

The canonical SMILES for Butoxycarbonyl-[2-(5,5-difluoro-2-hydroxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid is CCCCOC(=O)N(C(=O)O)c1ncnc2nn(C3CC(F)(F)CCC3O)c(Oc3cc(C(F)(F)F)ccn3)c12.

What is the InChIKey of Butoxycarbonyl-[2-(5,5-difluoro-2-hydroxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid?

The InChIKey is UWECPXCRZAWTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F5N6O6/c1-2-3-8-39-21(38)33(20(36)37)18-16-17(30-11-31-18)32-34(13-10-22(24,25)6-4-14(13)35)19(16)40-15-9-12(5-7-29-15)23(26,27)28/h5,7,9,11,13-14,35H,2-4,6,8,10H2,1H3,(H,36,37).

What are the key properties of Butoxycarbonyl-[2-(5,5-difluoro-2-hydroxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid?

Butoxycarbonyl-[2-(5,5-difluoro-2-hydroxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid has a molecular weight of 574.46 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Butoxycarbonyl-[2-(5,5-difluoro-2-hydroxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 146448393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146448393 — identifiers, structure, computed properties (public domain)

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