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

C21H21ClFN7S — CID 155673194

IUPAC(1S,2S,3S,5R)-8-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine
SMILESCc1nc2ccc(-c3[nH]nc4nc(N5[C@@H]6CC[C@H]5[C@@H](F)[C@@H](N)C6)c(C)nc34)c(Cl)c2s1
InChIInChI=1S/C21H21ClFN7S/c1-8-21(30-10-3-6-14(30)16(23)12(24)7-10)27-20-18(25-8)17(28-29-20)11-4-5-13-19(15(11)22)31-9(2)26-13/h4-5,10,12,14,16H,3,6-7,24H2,1-2H3,(H,27,28,29)/t10-,12+,14+,16+/m1/s1
InChIKeyZTYISKAQTYEYQJ-TYRIBLQHSA-N
MW457.97 g/mol
LogP4.31
Rot. Bonds2

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

(1S,2S,3S,5R)-8-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 155673194) has the molecular formula C21H21ClFN7S and a molecular weight of 457.97 g/mol. Its IUPAC name is (1S,2S,3S,5R)-8-[3-(7-chloro-2-methyl-1,3-benzothiazol-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(1S,2S,3S,5R)-8-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID155673194
Molecular FormulaC21H21ClFN7S
Molecular Weight457.97 g/mol
Exact Mass457.13
IUPAC Name(1S,2S,3S,5R)-8-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine
SMILESCc1nc2ccc(-c3[nH]nc4nc(N5[C@@H]6CC[C@H]5[C@@H](F)[C@@H](N)C6)c(C)nc34)c(Cl)c2s1
InChIInChI=1S/C21H21ClFN7S/c1-8-21(30-10-3-6-14(30)16(23)12(24)7-10)27-20-18(25-8)17(28-29-20)11-4-5-13-19(15(11)22)31-9(2)26-13/h4-5,10,12,14,16H,3,6-7,24H2,1-2H3,(H,27,28,29)/t10-,12+,14+,16+/m1/s1
InChIKeyZTYISKAQTYEYQJ-TYRIBLQHSA-N
XLogP4.31
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.97
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,2S,3S,5R)-8-[3-(7-chloro-2-methyl-1,3-benzothiazol-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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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 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
[(1R,5S)-3-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 171356801
US11466016, Example 18
CID 156245381
US11466016, Example 13
CID 156245396
US11466016, Example 15
CID 156245463

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5R)-8-[3-(7-chloro-2-methyl-1,3-benzothiazol-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 (1S,2S,3S,5R)-8-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine (CID 155673194) is (1S,2S,3S,5R)-8-[3-(7-chloro-2-methyl-1,3-benzothiazol-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 (1S,2S,3S,5R)-8-[3-(7-chloro-2-methyl-1,3-benzothiazol-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 (1S,2S,3S,5R)-8-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine is Cc1nc2ccc(-c3[nH]nc4nc(N5[C@@H]6CC[C@H]5[C@@H](F)[C@@H](N)C6)c(C)nc34)c(Cl)c2s1.
What is the InChIKey of (1S,2S,3S,5R)-8-[3-(7-chloro-2-methyl-1,3-benzothiazol-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 ZTYISKAQTYEYQJ-TYRIBLQHSA-N. The full InChI is InChI=1S/C21H21ClFN7S/c1-8-21(30-10-3-6-14(30)16(23)12(24)7-10)27-20-18(25-8)17(28-29-20)11-4-5-13-19(15(11)22)31-9(2)26-13/h4-5,10,12,14,16H,3,6-7,24H2,1-2H3,(H,27,28,29)/t10-,12+,14+,16+/m1/s1.
What are the key properties of (1S,2S,3S,5R)-8-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine?
(1S,2S,3S,5R)-8-[3-(7-chloro-2-methyl-1,3-benzothiazol-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 457.97 g/mol, XLogP of 4.31, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5R)-8-[3-(7-chloro-2-methyl-1,3-benzothiazol-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 155673194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).