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

C21H22ClFN8O — CID 166177875

IUPAC[6-[(1R,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
SMILESCn1cc2c(Cl)c(-c3[nH]nc4nc(N5[C@@H]6CC[C@@H]5[C@@H](F)[C@@H](N)C6)c(CO)nc34)ccc2n1
InChIInChI=1S/C21H22ClFN8O/c1-30-7-11-13(29-30)4-3-10(16(11)22)18-19-20(28-27-18)26-21(14(8-32)25-19)31-9-2-5-15(31)17(23)12(24)6-9/h3-4,7,9,12,15,17,32H,2,5-6,8,24H2,1H3,(H,26,27,28)/t9-,12+,15-,17+/m1/s1
InChIKeyOYCTYGRYBSMUGZ-JOGDPCBZSA-N
MW456.91 g/mol
LogP2.46
Rot. Bonds3

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

[6-[(1R,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (PubChem CID 166177875) has the molecular formula C21H22ClFN8O and a molecular weight of 456.91 g/mol. Its IUPAC name is [6-[(1R,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol.

Molecular Properties

Compound Name[6-[(1R,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
PubChem CID166177875
Molecular FormulaC21H22ClFN8O
Molecular Weight456.91 g/mol
Exact Mass456.16
IUPAC Name[6-[(1R,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
SMILESCn1cc2c(Cl)c(-c3[nH]nc4nc(N5[C@@H]6CC[C@@H]5[C@@H](F)[C@@H](N)C6)c(CO)nc34)ccc2n1
InChIInChI=1S/C21H22ClFN8O/c1-30-7-11-13(29-30)4-3-10(16(11)22)18-19-20(28-27-18)26-21(14(8-32)25-19)31-9-2-5-15(31)17(23)12(24)6-9/h3-4,7,9,12,15,17,32H,2,5-6,8,24H2,1H3,(H,26,27,28)/t9-,12+,15-,17+/m1/s1
InChIKeyOYCTYGRYBSMUGZ-JOGDPCBZSA-N
XLogP2.46
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [6-[(1R,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-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-[(1R,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The IUPAC name of [6-[(1R,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (CID 166177875) is [6-[(1R,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol.
What is the SMILES notation for [6-[(1R,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The canonical SMILES for [6-[(1R,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is Cn1cc2c(Cl)c(-c3[nH]nc4nc(N5[C@@H]6CC[C@@H]5[C@@H](F)[C@@H](N)C6)c(CO)nc34)ccc2n1.
What is the InChIKey of [6-[(1R,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The InChIKey is OYCTYGRYBSMUGZ-JOGDPCBZSA-N. The full InChI is InChI=1S/C21H22ClFN8O/c1-30-7-11-13(29-30)4-3-10(16(11)22)18-19-20(28-27-18)26-21(14(8-32)25-19)31-9-2-5-15(31)17(23)12(24)6-9/h3-4,7,9,12,15,17,32H,2,5-6,8,24H2,1H3,(H,26,27,28)/t9-,12+,15-,17+/m1/s1.
What are the key properties of [6-[(1R,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
[6-[(1R,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol has a molecular weight of 456.91 g/mol, XLogP of 2.46, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(1R,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is sourced from PubChem (CID 166177875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).