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

C22H23Cl2FN8O — CID 155673156

IUPAC[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-ethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
SMILESCCn1nc2ccc(-c3[nH]nc4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](N)C6)c(CO)nc34)c(Cl)c2c1Cl
InChIInChI=1S/C22H23Cl2FN8O/c1-2-32-20(24)15-12(31-32)5-4-10(16(15)23)18-19-21(30-29-18)28-22(13(8-34)27-19)33-9-3-6-14(33)17(25)11(26)7-9/h4-5,9,11,14,17,34H,2-3,6-8,26H2,1H3,(H,28,29,30)/t9-,11-,14+,17-/m0/s1
InChIKeyPHVPCUSKIPNPBP-HQCRVGEVSA-N
MW505.39 g/mol
LogP3.60
Rot. Bonds4

About [6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-ethylindazol-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-(3,4-dichloro-2-ethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (PubChem CID 155673156) has the molecular formula C22H23Cl2FN8O and a molecular weight of 505.39 g/mol. Its IUPAC name is [6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-ethylindazol-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-(3,4-dichloro-2-ethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
PubChem CID155673156
Molecular FormulaC22H23Cl2FN8O
Molecular Weight505.39 g/mol
Exact Mass504.14
IUPAC Name[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-ethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
SMILESCCn1nc2ccc(-c3[nH]nc4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](N)C6)c(CO)nc34)c(Cl)c2c1Cl
InChIInChI=1S/C22H23Cl2FN8O/c1-2-32-20(24)15-12(31-32)5-4-10(16(15)23)18-19-21(30-29-18)28-22(13(8-34)27-19)33-9-3-6-14(33)17(25)11(26)7-9/h4-5,9,11,14,17,34H,2-3,6-8,26H2,1H3,(H,28,29,30)/t9-,11-,14+,17-/m0/s1
InChIKeyPHVPCUSKIPNPBP-HQCRVGEVSA-N
XLogP3.60
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.39
LogP ≤ 53.60
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-(3,4-dichloro-2-ethylindazol-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-(3,4-dichloro-2-ethylindazol-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-(3,4-dichloro-2-ethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (CID 155673156) is [6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-ethylindazol-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-(3,4-dichloro-2-ethylindazol-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-(3,4-dichloro-2-ethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is CCn1nc2ccc(-c3[nH]nc4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](N)C6)c(CO)nc34)c(Cl)c2c1Cl.
What is the InChIKey of [6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-ethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The InChIKey is PHVPCUSKIPNPBP-HQCRVGEVSA-N. The full InChI is InChI=1S/C22H23Cl2FN8O/c1-2-32-20(24)15-12(31-32)5-4-10(16(15)23)18-19-21(30-29-18)28-22(13(8-34)27-19)33-9-3-6-14(33)17(25)11(26)7-9/h4-5,9,11,14,17,34H,2-3,6-8,26H2,1H3,(H,28,29,30)/t9-,11-,14+,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-(3,4-dichloro-2-ethylindazol-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-(3,4-dichloro-2-ethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol has a molecular weight of 505.39 g/mol, XLogP of 3.60, 4 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-(3,4-dichloro-2-ethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is sourced from PubChem (CID 155673156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).