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

C30H26F2N8S — CID 155576274

IUPAC6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-methylsulfanylphenyl)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)cc1
InChIInChI=1S/C30H26F2N8S/c1-41-26-5-2-19(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
InChIKeyWCQDEKMFRULWGL-UHFFFAOYSA-N
MW568.66 g/mol
LogP5.71
Rot. Bonds7

About 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-methylsulfanylphenyl)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-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155576274) has the molecular formula C30H26F2N8S and a molecular weight of 568.66 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-methylsulfanylphenyl)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-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID155576274
Molecular FormulaC30H26F2N8S
Molecular Weight568.66 g/mol
Exact Mass568.20
IUPAC Name6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-methylsulfanylphenyl)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)cc1
InChIInChI=1S/C30H26F2N8S/c1-41-26-5-2-19(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
InChIKeyWCQDEKMFRULWGL-UHFFFAOYSA-N
XLogP5.71
TPSA78.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.66
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-methylsulfanylphenyl)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-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155576274) is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-methylsulfanylphenyl)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-methylsulfanylphenyl)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-methylsulfanylphenyl)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)cc1.
What is the InChIKey of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is WCQDEKMFRULWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N8S/c1-41-26-5-2-19(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-methylsulfanylphenyl)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-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 568.66 g/mol, XLogP of 5.71, 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-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155576274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).