6-(3,3-difluoroazetidin-1-yl)-4-[6-[6-[(2-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C29H27F2N7O2S — CID 155576282

IUPAC6-(3,3-difluoroazetidin-1-yl)-4-[6-[6-[(2-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1ccccc1CN1C2CC1CN(c1ccc(-c3cc(N4CC(F)(F)C4)cn4ncc(C#N)c34)cn1)C2
InChIInChI=1S/C29H27F2N7O2S/c1-41(39,40)26-5-3-2-4-20(26)13-37-23-8-24(37)15-35(14-23)27-7-6-19(11-33-27)25-9-22(36-17-29(30,31)18-36)16-38-28(25)21(10-32)12-34-38/h2-7,9,11-12,16,23-24H,8,13-15,17-18H2,1H3
InChIKeySADVFDOPNINLLT-UHFFFAOYSA-N
MW575.65 g/mol
LogP3.59
Rot. Bonds6

About 6-(3,3-difluoroazetidin-1-yl)-4-[6-[6-[(2-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-[(2-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155576282) 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-[(2-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-[(2-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID155576282
Molecular FormulaC29H27F2N7O2S
Molecular Weight575.65 g/mol
Exact Mass575.19
IUPAC Name6-(3,3-difluoroazetidin-1-yl)-4-[6-[6-[(2-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1ccccc1CN1C2CC1CN(c1ccc(-c3cc(N4CC(F)(F)C4)cn4ncc(C#N)c34)cn1)C2
InChIInChI=1S/C29H27F2N7O2S/c1-41(39,40)26-5-3-2-4-20(26)13-37-23-8-24(37)15-35(14-23)27-7-6-19(11-33-27)25-9-22(36-17-29(30,31)18-36)16-38-28(25)21(10-32)12-34-38/h2-7,9,11-12,16,23-24H,8,13-15,17-18H2,1H3
InChIKeySADVFDOPNINLLT-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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluoroazetidin-1-yl)-4-[6-[6-[(2-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-[(2-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155576282) is 6-(3,3-difluoroazetidin-1-yl)-4-[6-[6-[(2-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-[(2-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-[(2-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is CS(=O)(=O)c1ccccc1CN1C2CC1CN(c1ccc(-c3cc(N4CC(F)(F)C4)cn4ncc(C#N)c34)cn1)C2.
What is the InChIKey of 6-(3,3-difluoroazetidin-1-yl)-4-[6-[6-[(2-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is SADVFDOPNINLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N7O2S/c1-41(39,40)26-5-3-2-4-20(26)13-37-23-8-24(37)15-35(14-23)27-7-6-19(11-33-27)25-9-22(36-17-29(30,31)18-36)16-38-28(25)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-[(2-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-[(2-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-[(2-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 155576282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).