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

C22H24ClFN8 — CID 155673214

IUPAC(1R,2S,3S,5S)-8-[3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine
SMILESCCn1cc2c(Cl)c(-c3[nH]nc4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](N)C6)c(C)nc34)ccc2n1
InChIInChI=1S/C22H24ClFN8/c1-3-31-9-13-15(30-31)6-5-12(17(13)23)19-20-21(29-28-19)27-22(10(2)26-20)32-11-4-7-16(32)18(24)14(25)8-11/h5-6,9,11,14,16,18H,3-4,7-8,25H2,1-2H3,(H,27,28,29)/t11-,14-,16+,18-/m0/s1
InChIKeyRNPSGOWCTZLYNP-DQMHSYKWSA-N
MW454.94 g/mol
LogP3.76
Rot. Bonds3

About (1R,2S,3S,5S)-8-[3-(4-chloro-2-ethylindazol-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-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 155673214) has the molecular formula C22H24ClFN8 and a molecular weight of 454.94 g/mol. Its IUPAC name is (1R,2S,3S,5S)-8-[3-(4-chloro-2-ethylindazol-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-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID155673214
Molecular FormulaC22H24ClFN8
Molecular Weight454.94 g/mol
Exact Mass454.18
IUPAC Name(1R,2S,3S,5S)-8-[3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine
SMILESCCn1cc2c(Cl)c(-c3[nH]nc4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](N)C6)c(C)nc34)ccc2n1
InChIInChI=1S/C22H24ClFN8/c1-3-31-9-13-15(30-31)6-5-12(17(13)23)19-20-21(29-28-19)27-22(10(2)26-20)32-11-4-7-16(32)18(24)14(25)8-11/h5-6,9,11,14,16,18H,3-4,7-8,25H2,1-2H3,(H,27,28,29)/t11-,14-,16+,18-/m0/s1
InChIKeyRNPSGOWCTZLYNP-DQMHSYKWSA-N
XLogP3.76
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,2S,3S,5S)-8-[3-(4-chloro-2-ethylindazol-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-ethylindazol-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-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine (CID 155673214) is (1R,2S,3S,5S)-8-[3-(4-chloro-2-ethylindazol-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-ethylindazol-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-ethylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine is CCn1cc2c(Cl)c(-c3[nH]nc4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](N)C6)c(C)nc34)ccc2n1.
What is the InChIKey of (1R,2S,3S,5S)-8-[3-(4-chloro-2-ethylindazol-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 RNPSGOWCTZLYNP-DQMHSYKWSA-N. The full InChI is InChI=1S/C22H24ClFN8/c1-3-31-9-13-15(30-31)6-5-12(17(13)23)19-20-21(29-28-19)27-22(10(2)26-20)32-11-4-7-16(32)18(24)14(25)8-11/h5-6,9,11,14,16,18H,3-4,7-8,25H2,1-2H3,(H,27,28,29)/t11-,14-,16+,18-/m0/s1.
What are the key properties of (1R,2S,3S,5S)-8-[3-(4-chloro-2-ethylindazol-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-ethylindazol-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 454.94 g/mol, XLogP of 3.76, 3 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-ethylindazol-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 155673214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).