[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-[7-chloro-2-(methoxymethyl)-1,3-benzothiazol-6-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol

C22H23ClFN7O2S — CID 155673195

IUPAC[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-[7-chloro-2-(methoxymethyl)-1,3-benzothiazol-6-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
SMILESCOCc1nc2ccc(-c3[nH]nc4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](N)C6)c(CO)nc34)c(Cl)c2s1
InChIInChI=1S/C22H23ClFN7O2S/c1-33-8-15-26-12-4-3-10(16(23)20(12)34-15)18-19-21(30-29-18)28-22(13(7-32)27-19)31-9-2-5-14(31)17(24)11(25)6-9/h3-4,9,11,14,17,32H,2,5-8,25H2,1H3,(H,28,29,30)/t9-,11-,14+,17-/m0/s1
InChIKeyURZVVXCLHUFMGQ-HQCRVGEVSA-N
MW503.99 g/mol
LogP3.33
Rot. Bonds5

About [6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-[7-chloro-2-(methoxymethyl)-1,3-benzothiazol-6-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol

[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-[7-chloro-2-(methoxymethyl)-1,3-benzothiazol-6-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (PubChem CID 155673195) has the molecular formula C22H23ClFN7O2S and a molecular weight of 503.99 g/mol. Its IUPAC name is [6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-[7-chloro-2-(methoxymethyl)-1,3-benzothiazol-6-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol.

Molecular Properties

Compound Name[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-[7-chloro-2-(methoxymethyl)-1,3-benzothiazol-6-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
PubChem CID155673195
Molecular FormulaC22H23ClFN7O2S
Molecular Weight503.99 g/mol
Exact Mass503.13
IUPAC Name[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-[7-chloro-2-(methoxymethyl)-1,3-benzothiazol-6-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
SMILESCOCc1nc2ccc(-c3[nH]nc4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](N)C6)c(CO)nc34)c(Cl)c2s1
InChIInChI=1S/C22H23ClFN7O2S/c1-33-8-15-26-12-4-3-10(16(23)20(12)34-15)18-19-21(30-29-18)28-22(13(7-32)27-19)31-9-2-5-14(31)17(24)11(25)6-9/h3-4,9,11,14,17,32H,2,5-8,25H2,1H3,(H,28,29,30)/t9-,11-,14+,17-/m0/s1
InChIKeyURZVVXCLHUFMGQ-HQCRVGEVSA-N
XLogP3.33
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.99
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-[7-chloro-2-(methoxymethyl)-1,3-benzothiazol-6-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol with MolForge

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Related Compounds

[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(7-chloro-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
CID 155673168
US11466016, Example 132
CID 155673146
US11466016, Example 140
CID 155673176
US11466016, Example 123
CID 156262362
US11466016, Example 98
CID 156262485
US11466016, Example 146
CID 156674003
US11466016, Example 44
CID 156245437
US11466016, Example 43
CID 156245507
US11466016, Example 128
CID 166177879
[6-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-[7-chloro-2-(dimethylamino)-1,3-benzothiazol-6-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
CID 149704289
[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
CID 155673179
[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-2,3-dimethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
CID 155673182

Frequently Asked Questions

What is the IUPAC name of [6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-[7-chloro-2-(methoxymethyl)-1,3-benzothiazol-6-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The IUPAC name of [6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-[7-chloro-2-(methoxymethyl)-1,3-benzothiazol-6-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (CID 155673195) is [6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-[7-chloro-2-(methoxymethyl)-1,3-benzothiazol-6-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol.
What is the SMILES notation for [6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-[7-chloro-2-(methoxymethyl)-1,3-benzothiazol-6-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The canonical SMILES for [6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-[7-chloro-2-(methoxymethyl)-1,3-benzothiazol-6-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is COCc1nc2ccc(-c3[nH]nc4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](N)C6)c(CO)nc34)c(Cl)c2s1.
What is the InChIKey of [6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-[7-chloro-2-(methoxymethyl)-1,3-benzothiazol-6-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The InChIKey is URZVVXCLHUFMGQ-HQCRVGEVSA-N. The full InChI is InChI=1S/C22H23ClFN7O2S/c1-33-8-15-26-12-4-3-10(16(23)20(12)34-15)18-19-21(30-29-18)28-22(13(7-32)27-19)31-9-2-5-14(31)17(24)11(25)6-9/h3-4,9,11,14,17,32H,2,5-8,25H2,1H3,(H,28,29,30)/t9-,11-,14+,17-/m0/s1.
What are the key properties of [6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-[7-chloro-2-(methoxymethyl)-1,3-benzothiazol-6-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-[7-chloro-2-(methoxymethyl)-1,3-benzothiazol-6-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol has a molecular weight of 503.99 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-[7-chloro-2-(methoxymethyl)-1,3-benzothiazol-6-yl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is sourced from PubChem (CID 155673195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).