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

C21H21Cl2FN8O — CID 155673180

IUPAC[6-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
SMILESCn1nc2ccc(-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/C21H21Cl2FN8O/c1-31-19(23)14-11(30-31)4-3-9(15(14)22)17-18-20(29-28-17)27-21(12(7-33)26-18)32-8-2-5-13(32)16(24)10(25)6-8/h3-4,8,10,13,16,33H,2,5-7,25H2,1H3,(H,27,28,29)/t8-,10+,13+,16+/m1/s1
InChIKeyIWARPXWTBLYTQY-WHNFGJERSA-N
MW491.36 g/mol
LogP3.11
Rot. Bonds3

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

[6-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (PubChem CID 155673180) has the molecular formula C21H21Cl2FN8O and a molecular weight of 491.36 g/mol. Its IUPAC name is [6-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol.

Molecular Properties

Compound Name[6-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
PubChem CID155673180
Molecular FormulaC21H21Cl2FN8O
Molecular Weight491.36 g/mol
Exact Mass490.12
IUPAC Name[6-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
SMILESCn1nc2ccc(-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/C21H21Cl2FN8O/c1-31-19(23)14-11(30-31)4-3-9(15(14)22)17-18-20(29-28-17)27-21(12(7-33)26-18)32-8-2-5-13(32)16(24)10(25)6-8/h3-4,8,10,13,16,33H,2,5-7,25H2,1H3,(H,27,28,29)/t8-,10+,13+,16+/m1/s1
InChIKeyIWARPXWTBLYTQY-WHNFGJERSA-N
XLogP3.11
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.36
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [6-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-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-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The IUPAC name of [6-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (CID 155673180) is [6-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol.
What is the SMILES notation for [6-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The canonical SMILES for [6-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is Cn1nc2ccc(-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-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The InChIKey is IWARPXWTBLYTQY-WHNFGJERSA-N. The full InChI is InChI=1S/C21H21Cl2FN8O/c1-31-19(23)14-11(30-31)4-3-9(15(14)22)17-18-20(29-28-17)27-21(12(7-33)26-18)32-8-2-5-13(32)16(24)10(25)6-8/h3-4,8,10,13,16,33H,2,5-7,25H2,1H3,(H,27,28,29)/t8-,10+,13+,16+/m1/s1.
What are the key properties of [6-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
[6-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol has a molecular weight of 491.36 g/mol, XLogP of 3.11, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is sourced from PubChem (CID 155673180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).