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

C23H24ClFN6O2 — CID 156524967

IUPAC[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-(4-chloro-2-fluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
SMILESC[C@@H]1OCC2(CCN(c3nc4n[nH]c(C#Cc5ccc(Cl)cc5F)c4nc3CO)CC2)[C@@H]1N
InChIInChI=1S/C23H24ClFN6O2/c1-13-20(26)23(12-33-13)6-8-31(9-7-23)22-18(11-32)27-19-17(29-30-21(19)28-22)5-3-14-2-4-15(24)10-16(14)25/h2,4,10,13,20,32H,6-9,11-12,26H2,1H3,(H,28,29,30)/t13-,20+/m0/s1
InChIKeyBCAVEGLVACKOQF-RNODOKPDSA-N
MW470.94 g/mol
LogP2.37
Rot. Bonds2

About [6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-(4-chloro-2-fluorophenyl)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-(4-chloro-2-fluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (PubChem CID 156524967) has the molecular formula C23H24ClFN6O2 and a molecular weight of 470.94 g/mol. Its IUPAC name is [6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-(4-chloro-2-fluorophenyl)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-(4-chloro-2-fluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
PubChem CID156524967
Molecular FormulaC23H24ClFN6O2
Molecular Weight470.94 g/mol
Exact Mass470.16
IUPAC Name[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-(4-chloro-2-fluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
SMILESC[C@@H]1OCC2(CCN(c3nc4n[nH]c(C#Cc5ccc(Cl)cc5F)c4nc3CO)CC2)[C@@H]1N
InChIInChI=1S/C23H24ClFN6O2/c1-13-20(26)23(12-33-13)6-8-31(9-7-23)22-18(11-32)27-19-17(29-30-21(19)28-22)5-3-14-2-4-15(24)10-16(14)25/h2,4,10,13,20,32H,6-9,11-12,26H2,1H3,(H,28,29,30)/t13-,20+/m0/s1
InChIKeyBCAVEGLVACKOQF-RNODOKPDSA-N
XLogP2.37
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 [6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-(4-chloro-2-fluorophenyl)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-(4-chloro-2-fluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (CID 156524967) is [6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-(4-chloro-2-fluorophenyl)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-(4-chloro-2-fluorophenyl)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-(4-chloro-2-fluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is C[C@@H]1OCC2(CCN(c3nc4n[nH]c(C#Cc5ccc(Cl)cc5F)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-(4-chloro-2-fluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The InChIKey is BCAVEGLVACKOQF-RNODOKPDSA-N. The full InChI is InChI=1S/C23H24ClFN6O2/c1-13-20(26)23(12-33-13)6-8-31(9-7-23)22-18(11-32)27-19-17(29-30-21(19)28-22)5-3-14-2-4-15(24)10-16(14)25/h2,4,10,13,20,32H,6-9,11-12,26H2,1H3,(H,28,29,30)/t13-,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-(4-chloro-2-fluorophenyl)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-(4-chloro-2-fluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol has a molecular weight of 470.94 g/mol, XLogP of 2.37, 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-(4-chloro-2-fluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is sourced from PubChem (CID 156524967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).