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

C22H20F3N5O2 — CID 156525998

IUPAC[6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(2,4,5-trifluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
SMILESOCc1nc2c(C#Cc3cc(F)c(F)cc3F)[nH]nc2nc1N1CCC2(CCOC2)CC1
InChIInChI=1S/C22H20F3N5O2/c23-14-10-16(25)15(24)9-13(14)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)
InChIKeyUJDJUJKTJDPQNF-UHFFFAOYSA-N
MW443.43 g/mol
LogP2.67
Rot. Bonds2

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

[6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(2,4,5-trifluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (PubChem CID 156525998) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is [6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(2,4,5-trifluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol.

Molecular Properties

Compound Name[6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(2,4,5-trifluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
PubChem CID156525998
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC Name[6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(2,4,5-trifluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
SMILESOCc1nc2c(C#Cc3cc(F)c(F)cc3F)[nH]nc2nc1N1CCC2(CCOC2)CC1
InChIInChI=1S/C22H20F3N5O2/c23-14-10-16(25)15(24)9-13(14)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)
InChIKeyUJDJUJKTJDPQNF-UHFFFAOYSA-N
XLogP2.67
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(2,4,5-trifluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The IUPAC name of [6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(2,4,5-trifluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (CID 156525998) is [6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(2,4,5-trifluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol.
What is the SMILES notation for [6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(2,4,5-trifluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The canonical SMILES for [6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(2,4,5-trifluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is OCc1nc2c(C#Cc3cc(F)c(F)cc3F)[nH]nc2nc1N1CCC2(CCOC2)CC1.
What is the InChIKey of [6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(2,4,5-trifluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The InChIKey is UJDJUJKTJDPQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c23-14-10-16(25)15(24)9-13(14)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 [6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(2,4,5-trifluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
[6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(2,4,5-trifluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol has a molecular weight of 443.43 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(2,4,5-trifluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is sourced from PubChem (CID 156525998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).