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

C21H21Cl2FN8 — CID 155673159

IUPAC(1R,2S,3S,5S)-8-[3-(3,4-dichloro-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)c(Cl)c4c3Cl)[nH]nc2nc1N1[C@H]2CC[C@@H]1[C@@H](F)[C@@H](N)C2
InChIInChI=1S/C21H21Cl2FN8/c1-8-21(32-9-3-6-13(32)16(24)11(25)7-9)27-20-18(26-8)17(28-29-20)10-4-5-12-14(15(10)22)19(23)31(2)30-12/h4-5,9,11,13,16H,3,6-7,25H2,1-2H3,(H,27,28,29)/t9-,11-,13+,16-/m0/s1
InChIKeyFQTJHOCFUNBJQK-CSMFUSHTSA-N
MW475.36 g/mol
LogP3.93
Rot. Bonds2

About (1R,2S,3S,5S)-8-[3-(3,4-dichloro-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-(3,4-dichloro-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 155673159) has the molecular formula C21H21Cl2FN8 and a molecular weight of 475.36 g/mol. Its IUPAC name is (1R,2S,3S,5S)-8-[3-(3,4-dichloro-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-(3,4-dichloro-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 CID155673159
Molecular FormulaC21H21Cl2FN8
Molecular Weight475.36 g/mol
Exact Mass474.13
IUPAC Name(1R,2S,3S,5S)-8-[3-(3,4-dichloro-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)c(Cl)c4c3Cl)[nH]nc2nc1N1[C@H]2CC[C@@H]1[C@@H](F)[C@@H](N)C2
InChIInChI=1S/C21H21Cl2FN8/c1-8-21(32-9-3-6-13(32)16(24)11(25)7-9)27-20-18(26-8)17(28-29-20)10-4-5-12-14(15(10)22)19(23)31(2)30-12/h4-5,9,11,13,16H,3,6-7,25H2,1-2H3,(H,27,28,29)/t9-,11-,13+,16-/m0/s1
InChIKeyFQTJHOCFUNBJQK-CSMFUSHTSA-N
XLogP3.93
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.36
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,2S,3S,5S)-8-[3-(3,4-dichloro-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-(3,4-dichloro-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-(3,4-dichloro-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 155673159) is (1R,2S,3S,5S)-8-[3-(3,4-dichloro-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-(3,4-dichloro-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-(3,4-dichloro-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)c(Cl)c4c3Cl)[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-(3,4-dichloro-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 FQTJHOCFUNBJQK-CSMFUSHTSA-N. The full InChI is InChI=1S/C21H21Cl2FN8/c1-8-21(32-9-3-6-13(32)16(24)11(25)7-9)27-20-18(26-8)17(28-29-20)10-4-5-12-14(15(10)22)19(23)31(2)30-12/h4-5,9,11,13,16H,3,6-7,25H2,1-2H3,(H,27,28,29)/t9-,11-,13+,16-/m0/s1.
What are the key properties of (1R,2S,3S,5S)-8-[3-(3,4-dichloro-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-(3,4-dichloro-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 475.36 g/mol, XLogP of 3.93, 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-(3,4-dichloro-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 155673159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).