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

C29H25F2N9S — CID 155576279

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(6-methylsulfanyl-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCSc1ccc(CN2C3CC2CN(c2ccc(-c4cc(-c5cnn(C(F)F)c5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C29H25F2N9S/c1-41-27-5-2-18(9-34-27)13-38-23-7-24(38)17-37(16-23)26-4-3-19(10-33-26)25-6-20(22-12-36-40(15-22)29(30)31)14-39-28(25)21(8-32)11-35-39/h2-6,9-12,14-15,23-24,29H,7,13,16-17H2,1H3
InChIKeyROLFCFWTVKUJMM-UHFFFAOYSA-N
MW569.65 g/mol
LogP5.11
Rot. Bonds7

About 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(6-methylsulfanyl-3-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-[(6-methylsulfanyl-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155576279) 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-[(6-methylsulfanyl-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(6-methylsulfanyl-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID155576279
Molecular FormulaC29H25F2N9S
Molecular Weight569.65 g/mol
Exact Mass569.19
IUPAC Name6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(6-methylsulfanyl-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCSc1ccc(CN2C3CC2CN(c2ccc(-c4cc(-c5cnn(C(F)F)c5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C29H25F2N9S/c1-41-27-5-2-18(9-34-27)13-38-23-7-24(38)17-37(16-23)26-4-3-19(10-33-26)25-6-20(22-12-36-40(15-22)29(30)31)14-39-28(25)21(8-32)11-35-39/h2-6,9-12,14-15,23-24,29H,7,13,16-17H2,1H3
InChIKeyROLFCFWTVKUJMM-UHFFFAOYSA-N
XLogP5.11
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(6-methylsulfanyl-3-pyridinyl)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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Frequently Asked Questions

What is the IUPAC name of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(6-methylsulfanyl-3-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-[(6-methylsulfanyl-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155576279) is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(6-methylsulfanyl-3-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-[(6-methylsulfanyl-3-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-[(6-methylsulfanyl-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is CSc1ccc(CN2C3CC2CN(c2ccc(-c4cc(-c5cnn(C(F)F)c5)cn5ncc(C#N)c45)cn2)C3)cn1.
What is the InChIKey of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(6-methylsulfanyl-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is ROLFCFWTVKUJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N9S/c1-41-27-5-2-18(9-34-27)13-38-23-7-24(38)17-37(16-23)26-4-3-19(10-33-26)25-6-20(22-12-36-40(15-22)29(30)31)14-39-28(25)21(8-32)11-35-39/h2-6,9-12,14-15,23-24,29H,7,13,16-17H2,1H3.
What are the key properties of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(6-methylsulfanyl-3-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-[(6-methylsulfanyl-3-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-[(6-methylsulfanyl-3-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 155576279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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