[3-[2-(4-chloro-2,6-difluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol

C22H20ClF2N5O2 — CID 156525141

About [3-[2-(4-chloro-2,6-difluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol

[3-[2-(4-chloro-2,6-difluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (PubChem CID 156525141) has the molecular formula C22H20ClF2N5O2 and a molecular weight of 459.88 g/mol. Its IUPAC name is [3-[2-(4-chloro-2,6-difluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol.

Molecular Properties

• Compound Name: [3-[2-(4-chloro-2,6-difluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
• PubChem CID: 156525141
• Molecular Formula: C22H20ClF2N5O2
• Molecular Weight: 459.88 g/mol
• Exact Mass: 459.13
• IUPAC Name: [3-[2-(4-chloro-2,6-difluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
• SMILES: OCc1nc2c(C#Cc3c(F)cc(Cl)cc3F)[nH]nc2nc1N1CCC2(CCOC2)CC1
• InChI: InChI=1S/C22H20ClF2N5O2/c23-13-9-15(24)14(16(25)10-13)1-2-17-19-20(29-28-17)27-21(18(11-31)26-19)30-6-3-22(4-7-30)5-8-32-12-22/h9-10,31H,3-8,11-12H2,(H,27,28,29)
• InChIKey: JDMCCJXHQRJPDO-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.88
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-chloro-2,6-difluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?

The IUPAC name of [3-[2-(4-chloro-2,6-difluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (CID 156525141) is [3-[2-(4-chloro-2,6-difluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol.

What is the SMILES notation for [3-[2-(4-chloro-2,6-difluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?

The canonical SMILES for [3-[2-(4-chloro-2,6-difluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is OCc1nc2c(C#Cc3c(F)cc(Cl)cc3F)[nH]nc2nc1N1CCC2(CCOC2)CC1.

What is the InChIKey of [3-[2-(4-chloro-2,6-difluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?

The InChIKey is JDMCCJXHQRJPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N5O2/c23-13-9-15(24)14(16(25)10-13)1-2-17-19-20(29-28-17)27-21(18(11-31)26-19)30-6-3-22(4-7-30)5-8-32-12-22/h9-10,31H,3-8,11-12H2,(H,27,28,29).

What are the key properties of [3-[2-(4-chloro-2,6-difluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?

[3-[2-(4-chloro-2,6-difluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol has a molecular weight of 459.88 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(4-chloro-2,6-difluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is sourced from PubChem (CID 156525141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).