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

C22H21F2N5O2 — CID 156524970

IUPAC[3-[2-(3,5-difluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
SMILESOCc1nc2c(C#Cc3cc(F)cc(F)c3)[nH]nc2nc1N1CCC2(CCOC2)CC1
InChIInChI=1S/C22H21F2N5O2/c23-15-9-14(10-16(24)11-15)1-2-17-19-20(28-27-17)26-21(18(12-30)25-19)29-6-3-22(4-7-29)5-8-31-13-22/h9-11,30H,3-8,12-13H2,(H,26,27,28)
InChIKeyUKPLUACILBAMAL-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.53
Rot. Bonds2

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

[3-[2-(3,5-difluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (PubChem CID 156524970) has the molecular formula C22H21F2N5O2 and a molecular weight of 425.44 g/mol. Its IUPAC name is [3-[2-(3,5-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-(3,5-difluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
PubChem CID156524970
Molecular FormulaC22H21F2N5O2
Molecular Weight425.44 g/mol
Exact Mass425.17
IUPAC Name[3-[2-(3,5-difluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
SMILESOCc1nc2c(C#Cc3cc(F)cc(F)c3)[nH]nc2nc1N1CCC2(CCOC2)CC1
InChIInChI=1S/C22H21F2N5O2/c23-15-9-14(10-16(24)11-15)1-2-17-19-20(28-27-17)26-21(18(12-30)25-19)29-6-3-22(4-7-29)5-8-31-13-22/h9-11,30H,3-8,12-13H2,(H,26,27,28)
InChIKeyUKPLUACILBAMAL-UHFFFAOYSA-N
XLogP2.53
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(3,5-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-(3,5-difluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (CID 156524970) is [3-[2-(3,5-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-(3,5-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-(3,5-difluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is OCc1nc2c(C#Cc3cc(F)cc(F)c3)[nH]nc2nc1N1CCC2(CCOC2)CC1.
What is the InChIKey of [3-[2-(3,5-difluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The InChIKey is UKPLUACILBAMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O2/c23-15-9-14(10-16(24)11-15)1-2-17-19-20(28-27-17)26-21(18(12-30)25-19)29-6-3-22(4-7-29)5-8-31-13-22/h9-11,30H,3-8,12-13H2,(H,26,27,28).
What are the key properties of [3-[2-(3,5-difluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
[3-[2-(3,5-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 425.44 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3,5-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 156524970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).