(1R,2S,3S,5S)-8-[3-(5-chloro-3-ethoxyquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine

C23H24ClFN8O — CID 155673210

IUPAC(1R,2S,3S,5S)-8-[3-(5-chloro-3-ethoxyquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine
SMILESCCOc1cnc2ccc(-c3[nH]nc4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](N)C6)c(C)nc34)c(Cl)c2n1
InChIInChI=1S/C23H24ClFN8O/c1-3-34-16-9-27-14-6-5-12(17(24)20(14)29-16)19-21-22(32-31-19)30-23(10(2)28-21)33-11-4-7-15(33)18(25)13(26)8-11/h5-6,9,11,13,15,18H,3-4,7-8,26H2,1-2H3,(H,30,31,32)/t11-,13-,15+,18-/m0/s1
InChIKeyMUBBHYASCZYQKL-VZBWRMENSA-N
MW482.95 g/mol
LogP3.73
Rot. Bonds4

About (1R,2S,3S,5S)-8-[3-(5-chloro-3-ethoxyquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine

(1R,2S,3S,5S)-8-[3-(5-chloro-3-ethoxyquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 155673210) has the molecular formula C23H24ClFN8O and a molecular weight of 482.95 g/mol. Its IUPAC name is (1R,2S,3S,5S)-8-[3-(5-chloro-3-ethoxyquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name(1R,2S,3S,5S)-8-[3-(5-chloro-3-ethoxyquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID155673210
Molecular FormulaC23H24ClFN8O
Molecular Weight482.95 g/mol
Exact Mass482.17
IUPAC Name(1R,2S,3S,5S)-8-[3-(5-chloro-3-ethoxyquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine
SMILESCCOc1cnc2ccc(-c3[nH]nc4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](N)C6)c(C)nc34)c(Cl)c2n1
InChIInChI=1S/C23H24ClFN8O/c1-3-34-16-9-27-14-6-5-12(17(24)20(14)29-16)19-21-22(32-31-19)30-23(10(2)28-21)33-11-4-7-15(33)18(25)13(26)8-11/h5-6,9,11,13,15,18H,3-4,7-8,26H2,1-2H3,(H,30,31,32)/t11-,13-,15+,18-/m0/s1
InChIKeyMUBBHYASCZYQKL-VZBWRMENSA-N
XLogP3.73
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.95
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,2S,3S,5S)-8-[3-(5-chloro-3-ethoxyquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5S)-8-[3-(5-chloro-3-ethoxyquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of (1R,2S,3S,5S)-8-[3-(5-chloro-3-ethoxyquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine (CID 155673210) is (1R,2S,3S,5S)-8-[3-(5-chloro-3-ethoxyquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for (1R,2S,3S,5S)-8-[3-(5-chloro-3-ethoxyquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for (1R,2S,3S,5S)-8-[3-(5-chloro-3-ethoxyquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine is CCOc1cnc2ccc(-c3[nH]nc4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](N)C6)c(C)nc34)c(Cl)c2n1.
What is the InChIKey of (1R,2S,3S,5S)-8-[3-(5-chloro-3-ethoxyquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is MUBBHYASCZYQKL-VZBWRMENSA-N. The full InChI is InChI=1S/C23H24ClFN8O/c1-3-34-16-9-27-14-6-5-12(17(24)20(14)29-16)19-21-22(32-31-19)30-23(10(2)28-21)33-11-4-7-15(33)18(25)13(26)8-11/h5-6,9,11,13,15,18H,3-4,7-8,26H2,1-2H3,(H,30,31,32)/t11-,13-,15+,18-/m0/s1.
What are the key properties of (1R,2S,3S,5S)-8-[3-(5-chloro-3-ethoxyquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine?
(1R,2S,3S,5S)-8-[3-(5-chloro-3-ethoxyquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 482.95 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5S)-8-[3-(5-chloro-3-ethoxyquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 155673210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).