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

C29H25F2N9S — CID 155576285

About 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(2-methylsulfanyl-4-pyridinyl)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-[(2-methylsulfanyl-4-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155576285) has the molecular formula C29H25F2N9S and a molecular weight of 569.65 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(2-methylsulfanyl-4-pyridinyl)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-[(2-methylsulfanyl-4-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 155576285
• Molecular Formula: C29H25F2N9S
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.19
• IUPAC Name: 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(2-methylsulfanyl-4-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: CSc1cc(CN2C3CC2CN(c2ccc(-c4cc(-c5cnn(C(F)F)c5)cn5ncc(C#N)c45)cn2)C3)ccn1
• InChI: InChI=1S/C29H25F2N9S/c1-41-27-6-18(4-5-33-27)13-38-23-8-24(38)17-37(16-23)26-3-2-19(10-34-26)25-7-20(22-12-36-40(15-22)29(30)31)14-39-28(25)21(9-32)11-35-39/h2-7,10-12,14-15,23-24,29H,8,13,16-17H2,1H3
• InChIKey: ULWCSDWQSTZDLO-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 91.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.65
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(2-methylsulfanyl-4-pyridinyl)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-[(2-methylsulfanyl-4-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155576285) is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(2-methylsulfanyl-4-pyridinyl)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-[(2-methylsulfanyl-4-pyridinyl)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-[(2-methylsulfanyl-4-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is CSc1cc(CN2C3CC2CN(c2ccc(-c4cc(-c5cnn(C(F)F)c5)cn5ncc(C#N)c45)cn2)C3)ccn1.

What is the InChIKey of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(2-methylsulfanyl-4-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is ULWCSDWQSTZDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N9S/c1-41-27-6-18(4-5-33-27)13-38-23-8-24(38)17-37(16-23)26-3-2-19(10-34-26)25-7-20(22-12-36-40(15-22)29(30)31)14-39-28(25)21(9-32)11-35-39/h2-7,10-12,14-15,23-24,29H,8,13,16-17H2,1H3.

What are the key properties of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(2-methylsulfanyl-4-pyridinyl)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-[(2-methylsulfanyl-4-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 569.65 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(2-methylsulfanyl-4-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155576285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).