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

C23H22ClF3N6O — CID 156524975

IUPAC(3S,4S)-8-[3-[2-(4-chloro-2,6-difluorophenyl)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#Cc5c(F)cc(Cl)cc5F)c4nc3CF)CC2)[C@@H]1N
InChIInChI=1S/C23H22ClF3N6O/c1-12-20(28)23(11-34-12)4-6-33(7-5-23)22-18(10-25)29-19-17(31-32-21(19)30-22)3-2-14-15(26)8-13(24)9-16(14)27/h8-9,12,20H,4-7,10-11,28H2,1H3,(H,30,31,32)/t12-,20+/m0/s1
InChIKeyURGQZRNDVBDOLZ-FKIZINRSSA-N
MW490.92 g/mol
LogP3.49
Rot. Bonds2

About (3S,4S)-8-[3-[2-(4-chloro-2,6-difluorophenyl)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-(4-chloro-2,6-difluorophenyl)ethynyl]-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 156524975) has the molecular formula C23H22ClF3N6O and a molecular weight of 490.92 g/mol. Its IUPAC name is (3S,4S)-8-[3-[2-(4-chloro-2,6-difluorophenyl)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-(4-chloro-2,6-difluorophenyl)ethynyl]-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID156524975
Molecular FormulaC23H22ClF3N6O
Molecular Weight490.92 g/mol
Exact Mass490.15
IUPAC Name(3S,4S)-8-[3-[2-(4-chloro-2,6-difluorophenyl)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#Cc5c(F)cc(Cl)cc5F)c4nc3CF)CC2)[C@@H]1N
InChIInChI=1S/C23H22ClF3N6O/c1-12-20(28)23(11-34-12)4-6-33(7-5-23)22-18(10-25)29-19-17(31-32-21(19)30-22)3-2-14-15(26)8-13(24)9-16(14)27/h8-9,12,20H,4-7,10-11,28H2,1H3,(H,30,31,32)/t12-,20+/m0/s1
InChIKeyURGQZRNDVBDOLZ-FKIZINRSSA-N
XLogP3.49
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.92
LogP ≤ 53.49
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 (3S,4S)-8-[3-[2-(4-chloro-2,6-difluorophenyl)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-(4-chloro-2,6-difluorophenyl)ethynyl]-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 156524975) is (3S,4S)-8-[3-[2-(4-chloro-2,6-difluorophenyl)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-(4-chloro-2,6-difluorophenyl)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-(4-chloro-2,6-difluorophenyl)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#Cc5c(F)cc(Cl)cc5F)c4nc3CF)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[3-[2-(4-chloro-2,6-difluorophenyl)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 URGQZRNDVBDOLZ-FKIZINRSSA-N. The full InChI is InChI=1S/C23H22ClF3N6O/c1-12-20(28)23(11-34-12)4-6-33(7-5-23)22-18(10-25)29-19-17(31-32-21(19)30-22)3-2-14-15(26)8-13(24)9-16(14)27/h8-9,12,20H,4-7,10-11,28H2,1H3,(H,30,31,32)/t12-,20+/m0/s1.
What are the key properties of (3S,4S)-8-[3-[2-(4-chloro-2,6-difluorophenyl)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-(4-chloro-2,6-difluorophenyl)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 490.92 g/mol, XLogP of 3.49, 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-(4-chloro-2,6-difluorophenyl)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 156524975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).