[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

C21H21ClFN7OS — CID 155673179

IUPAC[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
SMILESCc1nc2ccc(-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/C21H21ClFN7OS/c1-8-25-12-4-3-10(15(22)19(12)32-8)17-18-20(29-28-17)27-21(13(7-31)26-18)30-9-2-5-14(30)16(23)11(24)6-9/h3-4,9,11,14,16,31H,2,5-7,24H2,1H3,(H,27,28,29)/t9-,11-,14+,16-/m0/s1
InChIKeyBQZSJOPRYZPHSM-BFHKRMIJSA-N
MW473.97 g/mol
LogP3.49
Rot. Bonds3

About [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

[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 (PubChem CID 155673179) has the molecular formula C21H21ClFN7OS and a molecular weight of 473.97 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-methyl-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-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
PubChem CID155673179
Molecular FormulaC21H21ClFN7OS
Molecular Weight473.97 g/mol
Exact Mass473.12
IUPAC Name[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
SMILESCc1nc2ccc(-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/C21H21ClFN7OS/c1-8-25-12-4-3-10(15(22)19(12)32-8)17-18-20(29-28-17)27-21(13(7-31)26-18)30-9-2-5-14(30)16(23)11(24)6-9/h3-4,9,11,14,16,31H,2,5-7,24H2,1H3,(H,27,28,29)/t9-,11-,14+,16-/m0/s1
InChIKeyBQZSJOPRYZPHSM-BFHKRMIJSA-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-[(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 with MolForge

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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-methyl-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-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (CID 155673179) is [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.
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-methyl-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-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is Cc1nc2ccc(-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-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The InChIKey is BQZSJOPRYZPHSM-BFHKRMIJSA-N. The full InChI is InChI=1S/C21H21ClFN7OS/c1-8-25-12-4-3-10(15(22)19(12)32-8)17-18-20(29-28-17)27-21(13(7-31)26-18)30-9-2-5-14(30)16(23)11(24)6-9/h3-4,9,11,14,16,31H,2,5-7,24H2,1H3,(H,27,28,29)/t9-,11-,14+,16-/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-methyl-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-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-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-[(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 is sourced from PubChem (CID 155673179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).