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

C22H24ClFN8O — CID 155673144

IUPAC[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3-chloro-2,4-dimethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
SMILESCc1c(-c2[nH]nc3nc(N4[C@H]5CC[C@@H]4[C@@H](F)[C@@H](N)C5)c(CO)nc23)ccc2nn(C)c(Cl)c12
InChIInChI=1S/C22H24ClFN8O/c1-9-11(4-5-13-16(9)20(23)31(2)30-13)18-19-21(29-28-18)27-22(14(8-33)26-19)32-10-3-6-15(32)17(24)12(25)7-10/h4-5,10,12,15,17,33H,3,6-8,25H2,1-2H3,(H,27,28,29)/t10-,12-,15+,17-/m0/s1
InChIKeyIQIQNBBQLBEFAL-GHJJGOHKSA-N
MW470.94 g/mol
LogP2.77
Rot. Bonds3

About [6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3-chloro-2,4-dimethylindazol-5-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-(3-chloro-2,4-dimethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (PubChem CID 155673144) has the molecular formula C22H24ClFN8O and a molecular weight of 470.94 g/mol. Its IUPAC name is [6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3-chloro-2,4-dimethylindazol-5-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-(3-chloro-2,4-dimethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
PubChem CID155673144
Molecular FormulaC22H24ClFN8O
Molecular Weight470.94 g/mol
Exact Mass470.17
IUPAC Name[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3-chloro-2,4-dimethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
SMILESCc1c(-c2[nH]nc3nc(N4[C@H]5CC[C@@H]4[C@@H](F)[C@@H](N)C5)c(CO)nc23)ccc2nn(C)c(Cl)c12
InChIInChI=1S/C22H24ClFN8O/c1-9-11(4-5-13-16(9)20(23)31(2)30-13)18-19-21(29-28-18)27-22(14(8-33)26-19)32-10-3-6-15(32)17(24)12(25)7-10/h4-5,10,12,15,17,33H,3,6-8,25H2,1-2H3,(H,27,28,29)/t10-,12-,15+,17-/m0/s1
InChIKeyIQIQNBBQLBEFAL-GHJJGOHKSA-N
XLogP2.77
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 52.77
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-(3-chloro-2,4-dimethylindazol-5-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-(3-chloro-2,4-dimethylindazol-5-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-(3-chloro-2,4-dimethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (CID 155673144) is [6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3-chloro-2,4-dimethylindazol-5-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-(3-chloro-2,4-dimethylindazol-5-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-(3-chloro-2,4-dimethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is Cc1c(-c2[nH]nc3nc(N4[C@H]5CC[C@@H]4[C@@H](F)[C@@H](N)C5)c(CO)nc23)ccc2nn(C)c(Cl)c12.
What is the InChIKey of [6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3-chloro-2,4-dimethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The InChIKey is IQIQNBBQLBEFAL-GHJJGOHKSA-N. The full InChI is InChI=1S/C22H24ClFN8O/c1-9-11(4-5-13-16(9)20(23)31(2)30-13)18-19-21(29-28-18)27-22(14(8-33)26-19)32-10-3-6-15(32)17(24)12(25)7-10/h4-5,10,12,15,17,33H,3,6-8,25H2,1-2H3,(H,27,28,29)/t10-,12-,15+,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-(3-chloro-2,4-dimethylindazol-5-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-(3-chloro-2,4-dimethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol has a molecular weight of 470.94 g/mol, XLogP of 2.77, 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-(3-chloro-2,4-dimethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is sourced from PubChem (CID 155673144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).