(1S,5R)-3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloropyrazolo[3,4-b]pyridin-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol

C22H25ClN6O — CID 175767661

IUPAC(1S,5R)-3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloropyrazolo[3,4-b]pyridin-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol
SMILESCC1(O)[C@@H]2CC[C@H]1CN(c1nc3c(cnn3-c3cnn(C45CC(C4)C5)c3)cc1Cl)C2
InChIInChI=1S/C22H25ClN6O/c1-21(30)15-2-3-16(21)11-27(10-15)20-18(23)4-14-8-25-29(19(14)26-20)17-9-24-28(12-17)22-5-13(6-22)7-22/h4,8-9,12-13,15-16,30H,2-3,5-7,10-11H2,1H3/t13?,15-,16+,21?,22?
InChIKeyYKZIKQPXOJSKOO-BGEXLLALSA-N
MW424.94 g/mol
LogP3.38
Rot. Bonds3

About (1S,5R)-3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloropyrazolo[3,4-b]pyridin-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol

(1S,5R)-3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloropyrazolo[3,4-b]pyridin-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol (PubChem CID 175767661) has the molecular formula C22H25ClN6O and a molecular weight of 424.94 g/mol. Its IUPAC name is (1S,5R)-3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloropyrazolo[3,4-b]pyridin-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol.

Molecular Properties

Compound Name(1S,5R)-3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloropyrazolo[3,4-b]pyridin-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol
PubChem CID175767661
Molecular FormulaC22H25ClN6O
Molecular Weight424.94 g/mol
Exact Mass424.18
IUPAC Name(1S,5R)-3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloropyrazolo[3,4-b]pyridin-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol
SMILESCC1(O)[C@@H]2CC[C@H]1CN(c1nc3c(cnn3-c3cnn(C45CC(C4)C5)c3)cc1Cl)C2
InChIInChI=1S/C22H25ClN6O/c1-21(30)15-2-3-16(21)11-27(10-15)20-18(23)4-14-8-25-29(19(14)26-20)17-9-24-28(12-17)22-5-13(6-22)7-22/h4,8-9,12-13,15-16,30H,2-3,5-7,10-11H2,1H3/t13?,15-,16+,21?,22?
InChIKeyYKZIKQPXOJSKOO-BGEXLLALSA-N
XLogP3.38
TPSA72.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,5R)-3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloropyrazolo[3,4-b]pyridin-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloropyrazolo[3,4-b]pyridin-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol?
The IUPAC name of (1S,5R)-3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloropyrazolo[3,4-b]pyridin-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol (CID 175767661) is (1S,5R)-3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloropyrazolo[3,4-b]pyridin-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol.
What is the SMILES notation for (1S,5R)-3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloropyrazolo[3,4-b]pyridin-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol?
The canonical SMILES for (1S,5R)-3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloropyrazolo[3,4-b]pyridin-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol is CC1(O)[C@@H]2CC[C@H]1CN(c1nc3c(cnn3-c3cnn(C45CC(C4)C5)c3)cc1Cl)C2.
What is the InChIKey of (1S,5R)-3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloropyrazolo[3,4-b]pyridin-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol?
The InChIKey is YKZIKQPXOJSKOO-BGEXLLALSA-N. The full InChI is InChI=1S/C22H25ClN6O/c1-21(30)15-2-3-16(21)11-27(10-15)20-18(23)4-14-8-25-29(19(14)26-20)17-9-24-28(12-17)22-5-13(6-22)7-22/h4,8-9,12-13,15-16,30H,2-3,5-7,10-11H2,1H3/t13?,15-,16+,21?,22?.
What are the key properties of (1S,5R)-3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloropyrazolo[3,4-b]pyridin-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol?
(1S,5R)-3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloropyrazolo[3,4-b]pyridin-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol has a molecular weight of 424.94 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[1-[1-(1-bicyclo[1.1.1]pentanyl)pyrazol-4-yl]-5-chloropyrazolo[3,4-b]pyridin-6-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol is sourced from PubChem (CID 175767661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).