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

C21H21ClFN7OS — CID 155673146

IUPAC[6-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-7-chloro-1,3-benzothiazol-2-yl]methanol
SMILESCc1nc2c(-c3ccc4nc(CO)sc4c3Cl)[nH]nc2nc1N1[C@H]2CC[C@@H]1[C@@H](F)[C@@H](N)C2
InChIInChI=1S/C21H21ClFN7OS/c1-8-21(30-9-2-5-13(30)16(23)11(24)6-9)27-20-18(25-8)17(28-29-20)10-3-4-12-19(15(10)22)32-14(7-31)26-12/h3-4,9,11,13,16,31H,2,5-7,24H2,1H3,(H,27,28,29)/t9-,11-,13+,16-/m0/s1
InChIKeyZFRQGPBMWGCVFA-CSMFUSHTSA-N
MW473.97 g/mol
LogP3.49
Rot. Bonds3

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

[6-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-7-chloro-1,3-benzothiazol-2-yl]methanol (PubChem CID 155673146) has the molecular formula C21H21ClFN7OS and a molecular weight of 473.97 g/mol. Its IUPAC name is [6-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-7-chloro-1,3-benzothiazol-2-yl]methanol.

Molecular Properties

Compound Name[6-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-7-chloro-1,3-benzothiazol-2-yl]methanol
PubChem CID155673146
Molecular FormulaC21H21ClFN7OS
Molecular Weight473.97 g/mol
Exact Mass473.12
IUPAC Name[6-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-7-chloro-1,3-benzothiazol-2-yl]methanol
SMILESCc1nc2c(-c3ccc4nc(CO)sc4c3Cl)[nH]nc2nc1N1[C@H]2CC[C@@H]1[C@@H](F)[C@@H](N)C2
InChIInChI=1S/C21H21ClFN7OS/c1-8-21(30-9-2-5-13(30)16(23)11(24)6-9)27-20-18(25-8)17(28-29-20)10-3-4-12-19(15(10)22)32-14(7-31)26-12/h3-4,9,11,13,16,31H,2,5-7,24H2,1H3,(H,27,28,29)/t9-,11-,13+,16-/m0/s1
InChIKeyZFRQGPBMWGCVFA-CSMFUSHTSA-N
XLogP3.49
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.97
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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

Launch Full Analysis

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 140
CID 155673176
US11466016, Example 143
CID 155673195
US11466016, Example 123
CID 156262362
US11466016, Example 98
CID 156262485
US11466016, Example 146
CID 156674003
[(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
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

Frequently Asked Questions

What is the IUPAC name of [6-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-7-chloro-1,3-benzothiazol-2-yl]methanol?
The IUPAC name of [6-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-7-chloro-1,3-benzothiazol-2-yl]methanol (CID 155673146) is [6-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-7-chloro-1,3-benzothiazol-2-yl]methanol.
What is the SMILES notation for [6-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-7-chloro-1,3-benzothiazol-2-yl]methanol?
The canonical SMILES for [6-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-7-chloro-1,3-benzothiazol-2-yl]methanol is Cc1nc2c(-c3ccc4nc(CO)sc4c3Cl)[nH]nc2nc1N1[C@H]2CC[C@@H]1[C@@H](F)[C@@H](N)C2.
What is the InChIKey of [6-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-7-chloro-1,3-benzothiazol-2-yl]methanol?
The InChIKey is ZFRQGPBMWGCVFA-CSMFUSHTSA-N. The full InChI is InChI=1S/C21H21ClFN7OS/c1-8-21(30-9-2-5-13(30)16(23)11(24)6-9)27-20-18(25-8)17(28-29-20)10-3-4-12-19(15(10)22)32-14(7-31)26-12/h3-4,9,11,13,16,31H,2,5-7,24H2,1H3,(H,27,28,29)/t9-,11-,13+,16-/m0/s1.
What are the key properties of [6-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-7-chloro-1,3-benzothiazol-2-yl]methanol?
[6-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-7-chloro-1,3-benzothiazol-2-yl]methanol has a molecular weight of 473.97 g/mol, XLogP of 3.49, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-7-chloro-1,3-benzothiazol-2-yl]methanol is sourced from PubChem (CID 155673146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).