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

C21H22ClFN8 — CID 155673166

IUPAC(1R,2S,3S,5S)-8-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine
SMILESCc1nc2c(-c3ccc4nn(C)cc4c3Cl)[nH]nc2nc1N1[C@H]2CC[C@@H]1[C@@H](F)[C@@H](N)C2
InChIInChI=1S/C21H22ClFN8/c1-9-21(31-10-3-6-15(31)17(23)13(24)7-10)26-20-19(25-9)18(27-28-20)11-4-5-14-12(16(11)22)8-30(2)29-14/h4-5,8,10,13,15,17H,3,6-7,24H2,1-2H3,(H,26,27,28)/t10-,13-,15+,17-/m0/s1
InChIKeyYEBIIHBMJJXDKK-NUAHXYJNSA-N
MW440.91 g/mol
LogP3.27
Rot. Bonds2

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

(1R,2S,3S,5S)-8-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 155673166) has the molecular formula C21H22ClFN8 and a molecular weight of 440.91 g/mol. Its IUPAC name is (1R,2S,3S,5S)-8-[3-(4-chloro-2-methylindazol-5-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(1R,2S,3S,5S)-8-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID155673166
Molecular FormulaC21H22ClFN8
Molecular Weight440.91 g/mol
Exact Mass440.16
IUPAC Name(1R,2S,3S,5S)-8-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine
SMILESCc1nc2c(-c3ccc4nn(C)cc4c3Cl)[nH]nc2nc1N1[C@H]2CC[C@@H]1[C@@H](F)[C@@H](N)C2
InChIInChI=1S/C21H22ClFN8/c1-9-21(31-10-3-6-15(31)17(23)13(24)7-10)26-20-19(25-9)18(27-28-20)11-4-5-14-12(16(11)22)8-30(2)29-14/h4-5,8,10,13,15,17H,3,6-7,24H2,1-2H3,(H,26,27,28)/t10-,13-,15+,17-/m0/s1
InChIKeyYEBIIHBMJJXDKK-NUAHXYJNSA-N
XLogP3.27
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,2S,3S,5S)-8-[3-(4-chloro-2-methylindazol-5-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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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5S)-8-[3-(4-chloro-2-methylindazol-5-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 (1R,2S,3S,5S)-8-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine (CID 155673166) is (1R,2S,3S,5S)-8-[3-(4-chloro-2-methylindazol-5-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 (1R,2S,3S,5S)-8-[3-(4-chloro-2-methylindazol-5-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 (1R,2S,3S,5S)-8-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine is Cc1nc2c(-c3ccc4nn(C)cc4c3Cl)[nH]nc2nc1N1[C@H]2CC[C@@H]1[C@@H](F)[C@@H](N)C2.
What is the InChIKey of (1R,2S,3S,5S)-8-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is YEBIIHBMJJXDKK-NUAHXYJNSA-N. The full InChI is InChI=1S/C21H22ClFN8/c1-9-21(31-10-3-6-15(31)17(23)13(24)7-10)26-20-19(25-9)18(27-28-20)11-4-5-14-12(16(11)22)8-30(2)29-14/h4-5,8,10,13,15,17H,3,6-7,24H2,1-2H3,(H,26,27,28)/t10-,13-,15+,17-/m0/s1.
What are the key properties of (1R,2S,3S,5S)-8-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine?
(1R,2S,3S,5S)-8-[3-(4-chloro-2-methylindazol-5-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 440.91 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5S)-8-[3-(4-chloro-2-methylindazol-5-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 155673166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).