[6-[(3S,4S)-4-amino-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

C23H22F4N6O2 — CID 156524971

IUPAC[6-[(3S,4S)-4-amino-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]1OCC2(CCN(c3nc4n[nH]c(C#Cc5c(F)c(F)cc(F)c5F)c4nc3CO)CC2)[C@@H]1N
InChIInChI=1S/C23H22F4N6O2/c1-11-20(28)23(10-35-11)4-6-33(7-5-23)22-16(9-34)29-19-15(31-32-21(19)30-22)3-2-12-17(26)13(24)8-14(25)18(12)27/h8,11,20,34H,4-7,9-10,28H2,1H3,(H,30,31,32)/t11-,20+/m0/s1
InChIKeyXTTDXWUQLYAJHG-PRWKNARSSA-N
MW490.46 g/mol
LogP2.13
Rot. Bonds2

About [6-[(3S,4S)-4-amino-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,4S)-4-amino-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 156524971) has the molecular formula C23H22F4N6O2 and a molecular weight of 490.46 g/mol. Its IUPAC name is [6-[(3S,4S)-4-amino-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,4S)-4-amino-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 CID156524971
Molecular FormulaC23H22F4N6O2
Molecular Weight490.46 g/mol
Exact Mass490.17
IUPAC Name[6-[(3S,4S)-4-amino-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]1OCC2(CCN(c3nc4n[nH]c(C#Cc5c(F)c(F)cc(F)c5F)c4nc3CO)CC2)[C@@H]1N
InChIInChI=1S/C23H22F4N6O2/c1-11-20(28)23(10-35-11)4-6-33(7-5-23)22-16(9-34)29-19-15(31-32-21(19)30-22)3-2-12-17(26)13(24)8-14(25)18(12)27/h8,11,20,34H,4-7,9-10,28H2,1H3,(H,30,31,32)/t11-,20+/m0/s1
InChIKeyXTTDXWUQLYAJHG-PRWKNARSSA-N
XLogP2.13
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-[(3S,4S)-4-amino-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[(3S,4S)-4-amino-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,4S)-4-amino-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 156524971) is [6-[(3S,4S)-4-amino-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,4S)-4-amino-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,4S)-4-amino-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]1OCC2(CCN(c3nc4n[nH]c(C#Cc5c(F)c(F)cc(F)c5F)c4nc3CO)CC2)[C@@H]1N.
What is the InChIKey of [6-[(3S,4S)-4-amino-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 XTTDXWUQLYAJHG-PRWKNARSSA-N. The full InChI is InChI=1S/C23H22F4N6O2/c1-11-20(28)23(10-35-11)4-6-33(7-5-23)22-16(9-34)29-19-15(31-32-21(19)30-22)3-2-12-17(26)13(24)8-14(25)18(12)27/h8,11,20,34H,4-7,9-10,28H2,1H3,(H,30,31,32)/t11-,20+/m0/s1.
What are the key properties of [6-[(3S,4S)-4-amino-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,4S)-4-amino-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 490.46 g/mol, XLogP of 2.13, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3S,4S)-4-amino-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 156524971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).