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

C23H23ClF2N6O — CID 156525003

IUPAC(3S,4S)-8-[3-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3nc4n[nH]c(C#Cc5cc(Cl)ccc5F)c4nc3CF)CC2)[C@@H]1N
InChIInChI=1S/C23H23ClF2N6O/c1-13-20(27)23(12-33-13)6-8-32(9-7-23)22-18(11-25)28-19-17(30-31-21(19)29-22)5-2-14-10-15(24)3-4-16(14)26/h3-4,10,13,20H,6-9,11-12,27H2,1H3,(H,29,30,31)/t13-,20+/m0/s1
InChIKeyNMLJBYSXGDRPAF-RNODOKPDSA-N
MW472.93 g/mol
LogP3.35
Rot. Bonds2

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

(3S,4S)-8-[3-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 156525003) has the molecular formula C23H23ClF2N6O and a molecular weight of 472.93 g/mol. Its IUPAC name is (3S,4S)-8-[3-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[3-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID156525003
Molecular FormulaC23H23ClF2N6O
Molecular Weight472.93 g/mol
Exact Mass472.16
IUPAC Name(3S,4S)-8-[3-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3nc4n[nH]c(C#Cc5cc(Cl)ccc5F)c4nc3CF)CC2)[C@@H]1N
InChIInChI=1S/C23H23ClF2N6O/c1-13-20(27)23(12-33-13)6-8-32(9-7-23)22-18(11-25)28-19-17(30-31-21(19)29-22)5-2-14-10-15(24)3-4-16(14)26/h3-4,10,13,20H,6-9,11-12,27H2,1H3,(H,29,30,31)/t13-,20+/m0/s1
InChIKeyNMLJBYSXGDRPAF-RNODOKPDSA-N
XLogP3.35
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,4S)-8-[3-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[3-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[3-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 156525003) is (3S,4S)-8-[3-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[3-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[3-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3nc4n[nH]c(C#Cc5cc(Cl)ccc5F)c4nc3CF)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[3-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is NMLJBYSXGDRPAF-RNODOKPDSA-N. The full InChI is InChI=1S/C23H23ClF2N6O/c1-13-20(27)23(12-33-13)6-8-32(9-7-23)22-18(11-25)28-19-17(30-31-21(19)29-22)5-2-14-10-15(24)3-4-16(14)26/h3-4,10,13,20H,6-9,11-12,27H2,1H3,(H,29,30,31)/t13-,20+/m0/s1.
What are the key properties of (3S,4S)-8-[3-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[3-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 472.93 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[3-[2-(5-chloro-2-fluorophenyl)ethynyl]-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 156525003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).