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

C30H26F2N8OS — CID 155576266

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

6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-methylsulfinylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155576266) has the molecular formula C30H26F2N8OS and a molecular weight of 584.66 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-methylsulfinylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-methylsulfinylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 155576266
• Molecular Formula: C30H26F2N8OS
• Molecular Weight: 584.66 g/mol
• Exact Mass: 584.19
• IUPAC Name: 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-methylsulfinylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: CS(=O)c1ccc(CN2C3CC2CN(c2ccc(-c4cc(-c5cnn(C(F)F)c5)cn5ncc(C#N)c45)cn2)C3)cc1
• InChI: InChI=1S/C30H26F2N8OS/c1-42(41)26-5-2-19(3-6-26)14-38-24-9-25(38)18-37(17-24)28-7-4-20(11-34-28)27-8-21(23-13-36-40(16-23)30(31)32)15-39-29(27)22(10-33)12-35-39/h2-8,11-13,15-16,24-25,30H,9,14,17-18H2,1H3
• InChIKey: OGJREFVCGPUIFU-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 95.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.66
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-methylsulfinylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-methylsulfinylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155576266) is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-methylsulfinylphenyl)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-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-methylsulfinylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-methylsulfinylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is CS(=O)c1ccc(CN2C3CC2CN(c2ccc(-c4cc(-c5cnn(C(F)F)c5)cn5ncc(C#N)c45)cn2)C3)cc1.

What is the InChIKey of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-methylsulfinylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is OGJREFVCGPUIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N8OS/c1-42(41)26-5-2-19(3-6-26)14-38-24-9-25(38)18-37(17-24)28-7-4-20(11-34-28)27-8-21(23-13-36-40(16-23)30(31)32)15-39-29(27)22(10-33)12-35-39/h2-8,11-13,15-16,24-25,30H,9,14,17-18H2,1H3.

What are the key properties of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-methylsulfinylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-methylsulfinylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 584.66 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-methylsulfinylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155576266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).