[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

C20H19ClFN7OS — CID 155673168

IUPAC[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
SMILESN[C@H]1C[C@@H]2CC[C@H]([C@H]1F)N2c1nc2n[nH]c(-c3ccc4ncsc4c3Cl)c2nc1CO
InChIInChI=1S/C20H19ClFN7OS/c21-14-9(2-3-11-18(14)31-7-24-11)16-17-19(28-27-16)26-20(12(6-30)25-17)29-8-1-4-13(29)15(22)10(23)5-8/h2-3,7-8,10,13,15,30H,1,4-6,23H2,(H,26,27,28)/t8-,10-,13+,15-/m0/s1
InChIKeyWZKPKLAFWZONRV-XJFVKYJOSA-N
MW459.94 g/mol
LogP3.18
Rot. Bonds3

About [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

[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 (PubChem CID 155673168) has the molecular formula C20H19ClFN7OS and a molecular weight of 459.94 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-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-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
PubChem CID155673168
Molecular FormulaC20H19ClFN7OS
Molecular Weight459.94 g/mol
Exact Mass459.10
IUPAC Name[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
SMILESN[C@H]1C[C@@H]2CC[C@H]([C@H]1F)N2c1nc2n[nH]c(-c3ccc4ncsc4c3Cl)c2nc1CO
InChIInChI=1S/C20H19ClFN7OS/c21-14-9(2-3-11-18(14)31-7-24-11)16-17-19(28-27-16)26-20(12(6-30)25-17)29-8-1-4-13(29)15(22)10(23)5-8/h2-3,7-8,10,13,15,30H,1,4-6,23H2,(H,26,27,28)/t8-,10-,13+,15-/m0/s1
InChIKeyWZKPKLAFWZONRV-XJFVKYJOSA-N
XLogP3.18
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

US11466016, Example 132
CID 155673146
US11466016, Example 140
CID 155673176
US11466016, Example 143
CID 155673195
US11466016, Example 81
CID 155673196
US11466016, Example 82
CID 155673204
US11466016, Example 78
CID 155673215
US11466016, Example 101
CID 155673216
US11466016, Example 123
CID 156262362
US11466016, Example 98
CID 156262485
US11466016, Example 146
CID 156674003
US11466016, Example 79
CID 166177875
[(1S,6R,7S)-3-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
CID 164850813

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-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-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (CID 155673168) is [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.
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-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-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is N[C@H]1C[C@@H]2CC[C@H]([C@H]1F)N2c1nc2n[nH]c(-c3ccc4ncsc4c3Cl)c2nc1CO.
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-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The InChIKey is WZKPKLAFWZONRV-XJFVKYJOSA-N. The full InChI is InChI=1S/C20H19ClFN7OS/c21-14-9(2-3-11-18(14)31-7-24-11)16-17-19(28-27-16)26-20(12(6-30)25-17)29-8-1-4-13(29)15(22)10(23)5-8/h2-3,7-8,10,13,15,30H,1,4-6,23H2,(H,26,27,28)/t8-,10-,13+,15-/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-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-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol has a molecular weight of 459.94 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 8 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-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is sourced from PubChem (CID 155673168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).