6-(3,3-difluoroazetidin-1-yl)-4-[6-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C29H27F2N7O2S — CID 155776157

IUPAC6-(3,3-difluoroazetidin-1-yl)-4-[6-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(CN2C3CC2CN(c2ccc(-c4cc(N5CC(F)(F)C5)cn5ncc(C#N)c45)cn2)C3)cc1
InChIInChI=1S/C29H27F2N7O2S/c1-41(39,40)25-5-2-19(3-6-25)13-37-23-8-24(37)15-35(14-23)27-7-4-20(11-33-27)26-9-22(36-17-29(30,31)18-36)16-38-28(26)21(10-32)12-34-38/h2-7,9,11-12,16,23-24H,8,13-15,17-18H2,1H3
InChIKeyMFWOQOAJFMCRCY-UHFFFAOYSA-N
MW575.65 g/mol
LogP3.59
Rot. Bonds6

About 6-(3,3-difluoroazetidin-1-yl)-4-[6-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

6-(3,3-difluoroazetidin-1-yl)-4-[6-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155776157) has the molecular formula C29H27F2N7O2S and a molecular weight of 575.65 g/mol. Its IUPAC name is 6-(3,3-difluoroazetidin-1-yl)-4-[6-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(3,3-difluoroazetidin-1-yl)-4-[6-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID155776157
Molecular FormulaC29H27F2N7O2S
Molecular Weight575.65 g/mol
Exact Mass575.19
IUPAC Name6-(3,3-difluoroazetidin-1-yl)-4-[6-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(CN2C3CC2CN(c2ccc(-c4cc(N5CC(F)(F)C5)cn5ncc(C#N)c45)cn2)C3)cc1
InChIInChI=1S/C29H27F2N7O2S/c1-41(39,40)25-5-2-19(3-6-25)13-37-23-8-24(37)15-35(14-23)27-7-4-20(11-33-27)26-9-22(36-17-29(30,31)18-36)16-38-28(26)21(10-32)12-34-38/h2-7,9,11-12,16,23-24H,8,13-15,17-18H2,1H3
InChIKeyMFWOQOAJFMCRCY-UHFFFAOYSA-N
XLogP3.59
TPSA97.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.65
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-(3,3-difluoroazetidin-1-yl)-4-[6-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile with MolForge

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Related Compounds

3-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-6-(4-methylsulfonylphenyl)triazolo[4,5-c]pyridine
CID 68021959
1-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridine
CID 68022035
1-[1-(5-Methyl-2-pyridinyl)piperidin-4-yl]-5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridine
CID 127048821
1-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-5-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridine
CID 127050519
3-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-6-(3-fluoro-4-methylsulfonylphenyl)triazolo[4,5-c]pyridine
CID 137632950
3-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-6-(2-fluoro-4-methylsulfonylphenyl)triazolo[4,5-c]pyridine
CID 137655251
1-[1-(5-Ethylpyrazin-2-yl)piperidin-4-yl]-6-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-b]pyridine
CID 168273301
US11168090, Example 28
CID 135241790
US10023570, Example 402
CID 124199729
US10023570, Example 567
CID 124199799
US10023570, Example 664
CID 124199943
US11168090, Example 23
CID 135241737

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluoroazetidin-1-yl)-4-[6-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 6-(3,3-difluoroazetidin-1-yl)-4-[6-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155776157) is 6-(3,3-difluoroazetidin-1-yl)-4-[6-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 6-(3,3-difluoroazetidin-1-yl)-4-[6-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 6-(3,3-difluoroazetidin-1-yl)-4-[6-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is CS(=O)(=O)c1ccc(CN2C3CC2CN(c2ccc(-c4cc(N5CC(F)(F)C5)cn5ncc(C#N)c45)cn2)C3)cc1.
What is the InChIKey of 6-(3,3-difluoroazetidin-1-yl)-4-[6-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is MFWOQOAJFMCRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N7O2S/c1-41(39,40)25-5-2-19(3-6-25)13-37-23-8-24(37)15-35(14-23)27-7-4-20(11-33-27)26-9-22(36-17-29(30,31)18-36)16-38-28(26)21(10-32)12-34-38/h2-7,9,11-12,16,23-24H,8,13-15,17-18H2,1H3.
What are the key properties of 6-(3,3-difluoroazetidin-1-yl)-4-[6-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
6-(3,3-difluoroazetidin-1-yl)-4-[6-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 575.65 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-difluoroazetidin-1-yl)-4-[6-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155776157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).