[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone

C20H20FN5O2 — CID 136591872

IUPAC[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
SMILESCc1[nH]nc2nc(-c3ccc(O)cc3F)cc(C(=O)N3[C@@H]4CC[C@H]3CNC4)c12
InChIInChI=1S/C20H20FN5O2/c1-10-18-15(20(28)26-11-2-3-12(26)9-22-8-11)7-17(23-19(18)25-24-10)14-5-4-13(27)6-16(14)21/h4-7,11-12,22,27H,2-3,8-9H2,1H3,(H,23,24,25)/t11-,12+
InChIKeyYQXPVVHKMLBXFH-TXEJJXNPSA-N
MW381.41 g/mol
LogP2.35
Rot. Bonds2

About [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone

[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone (PubChem CID 136591872) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone.

Molecular Properties

Compound Name[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
PubChem CID136591872
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Name[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
SMILESCc1[nH]nc2nc(-c3ccc(O)cc3F)cc(C(=O)N3[C@@H]4CC[C@H]3CNC4)c12
InChIInChI=1S/C20H20FN5O2/c1-10-18-15(20(28)26-11-2-3-12(26)9-22-8-11)7-17(23-19(18)25-24-10)14-5-4-13(27)6-16(14)21/h4-7,11-12,22,27H,2-3,8-9H2,1H3,(H,23,24,25)/t11-,12+
InChIKeyYQXPVVHKMLBXFH-TXEJJXNPSA-N
XLogP2.35
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone?
The IUPAC name of [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone (CID 136591872) is [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone.
What is the SMILES notation for [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone?
The canonical SMILES for [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone is Cc1[nH]nc2nc(-c3ccc(O)cc3F)cc(C(=O)N3[C@@H]4CC[C@H]3CNC4)c12.
What is the InChIKey of [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone?
The InChIKey is YQXPVVHKMLBXFH-TXEJJXNPSA-N. The full InChI is InChI=1S/C20H20FN5O2/c1-10-18-15(20(28)26-11-2-3-12(26)9-22-8-11)7-17(23-19(18)25-24-10)14-5-4-13(27)6-16(14)21/h4-7,11-12,22,27H,2-3,8-9H2,1H3,(H,23,24,25)/t11-,12+.
What are the key properties of [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone?
[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone has a molecular weight of 381.41 g/mol, XLogP of 2.35, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone is sourced from PubChem (CID 136591872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).