6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[8-[(4-methylsulfonylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C31H28F2N8O2S — CID 155576297

IUPAC6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[8-[(4-methylsulfonylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(CN2C3CCC2CN(c2ccc(-c4cc(-c5cnn(C(F)F)c5)cn5ncc(C#N)c45)cn2)C3)cc1
InChIInChI=1S/C31H28F2N8O2S/c1-44(42,43)27-7-2-20(3-8-27)15-39-25-5-6-26(39)19-38(18-25)29-9-4-21(12-35-29)28-10-22(24-14-37-41(17-24)31(32)33)16-40-30(28)23(11-34)13-36-40/h2-4,7-10,12-14,16-17,25-26,31H,5-6,15,18-19H2,1H3
InChIKeyGYFWDSAIMGHZPW-UHFFFAOYSA-N
MW614.68 g/mol
LogP4.78
Rot. Bonds7

About 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[8-[(4-methylsulfonylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[8-[(4-methylsulfonylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155576297) has the molecular formula C31H28F2N8O2S and a molecular weight of 614.68 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[8-[(4-methylsulfonylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[8-[(4-methylsulfonylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID155576297
Molecular FormulaC31H28F2N8O2S
Molecular Weight614.68 g/mol
Exact Mass614.20
IUPAC Name6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[8-[(4-methylsulfonylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(CN2C3CCC2CN(c2ccc(-c4cc(-c5cnn(C(F)F)c5)cn5ncc(C#N)c45)cn2)C3)cc1
InChIInChI=1S/C31H28F2N8O2S/c1-44(42,43)27-7-2-20(3-8-27)15-39-25-5-6-26(39)19-38(18-25)29-9-4-21(12-35-29)28-10-22(24-14-37-41(17-24)31(32)33)16-40-30(28)23(11-34)13-36-40/h2-4,7-10,12-14,16-17,25-26,31H,5-6,15,18-19H2,1H3
InChIKeyGYFWDSAIMGHZPW-UHFFFAOYSA-N
XLogP4.78
TPSA112.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.68
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[8-[(4-methylsulfonylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[8-[(4-methylsulfonylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155576297) is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[8-[(4-methylsulfonylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-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-[8-[(4-methylsulfonylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[8-[(4-methylsulfonylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is CS(=O)(=O)c1ccc(CN2C3CCC2CN(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-[8-[(4-methylsulfonylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is GYFWDSAIMGHZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N8O2S/c1-44(42,43)27-7-2-20(3-8-27)15-39-25-5-6-26(39)19-38(18-25)29-9-4-21(12-35-29)28-10-22(24-14-37-41(17-24)31(32)33)16-40-30(28)23(11-34)13-36-40/h2-4,7-10,12-14,16-17,25-26,31H,5-6,15,18-19H2,1H3.
What are the key properties of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[8-[(4-methylsulfonylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[8-[(4-methylsulfonylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 614.68 g/mol, XLogP of 4.78, 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-[8-[(4-methylsulfonylphenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155576297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).