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

C23H21F4N5O2 — CID 156524972

IUPAC[6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-(2,3,5,6-tetrafluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
SMILESC[C@H]1CC2(CCN(c3nc4n[nH]c(C#Cc5c(F)c(F)cc(F)c5F)c4nc3CO)CC2)CO1
InChIInChI=1S/C23H21F4N5O2/c1-12-9-23(11-34-12)4-6-32(7-5-23)22-17(10-33)28-20-16(30-31-21(20)29-22)3-2-13-18(26)14(24)8-15(25)19(13)27/h8,12,33H,4-7,9-11H2,1H3,(H,29,30,31)/t12-/m0/s1
InChIKeyCXZBWVRWAKWYEI-LBPRGKRZSA-N
MW475.45 g/mol
LogP3.20
Rot. Bonds2

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

[6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-(2,3,5,6-tetrafluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (PubChem CID 156524972) has the molecular formula C23H21F4N5O2 and a molecular weight of 475.45 g/mol. Its IUPAC name is [6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-(2,3,5,6-tetrafluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol.

Molecular Properties

Compound Name[6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-(2,3,5,6-tetrafluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
PubChem CID156524972
Molecular FormulaC23H21F4N5O2
Molecular Weight475.45 g/mol
Exact Mass475.16
IUPAC Name[6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-(2,3,5,6-tetrafluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
SMILESC[C@H]1CC2(CCN(c3nc4n[nH]c(C#Cc5c(F)c(F)cc(F)c5F)c4nc3CO)CC2)CO1
InChIInChI=1S/C23H21F4N5O2/c1-12-9-23(11-34-12)4-6-32(7-5-23)22-17(10-33)28-20-16(30-31-21(20)29-22)3-2-13-18(26)14(24)8-15(25)19(13)27/h8,12,33H,4-7,9-11H2,1H3,(H,29,30,31)/t12-/m0/s1
InChIKeyCXZBWVRWAKWYEI-LBPRGKRZSA-N
XLogP3.20
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 53.20
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-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-(2,3,5,6-tetrafluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The IUPAC name of [6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-(2,3,5,6-tetrafluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (CID 156524972) is [6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-(2,3,5,6-tetrafluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol.
What is the SMILES notation for [6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-(2,3,5,6-tetrafluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The canonical SMILES for [6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-(2,3,5,6-tetrafluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is C[C@H]1CC2(CCN(c3nc4n[nH]c(C#Cc5c(F)c(F)cc(F)c5F)c4nc3CO)CC2)CO1.
What is the InChIKey of [6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-(2,3,5,6-tetrafluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The InChIKey is CXZBWVRWAKWYEI-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H21F4N5O2/c1-12-9-23(11-34-12)4-6-32(7-5-23)22-17(10-33)28-20-16(30-31-21(20)29-22)3-2-13-18(26)14(24)8-15(25)19(13)27/h8,12,33H,4-7,9-11H2,1H3,(H,29,30,31)/t12-/m0/s1.
What are the key properties of [6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-(2,3,5,6-tetrafluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
[6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-(2,3,5,6-tetrafluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol has a molecular weight of 475.45 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-(2,3,5,6-tetrafluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is sourced from PubChem (CID 156524972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).