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

C30H27F2N9S — CID 155576269

IUPAC6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[8-[(6-methylsulfanyl-3-pyridinyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCSc1ccc(CN2C3CCC2CN(c2ccc(-c4cc(-c5cnn(C(F)F)c5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C30H27F2N9S/c1-42-28-7-2-19(10-35-28)14-39-24-4-5-25(39)18-38(17-24)27-6-3-20(11-34-27)26-8-21(23-13-37-41(16-23)30(31)32)15-40-29(26)22(9-33)12-36-40/h2-3,6-8,10-13,15-16,24-25,30H,4-5,14,17-18H2,1H3
InChIKeyUIYLCACDMRNQPT-UHFFFAOYSA-N
MW583.67 g/mol
LogP5.50
Rot. Bonds7

About 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[8-[(6-methylsulfanyl-3-pyridinyl)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-[(6-methylsulfanyl-3-pyridinyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155576269) has the molecular formula C30H27F2N9S and a molecular weight of 583.67 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[8-[(6-methylsulfanyl-3-pyridinyl)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-[(6-methylsulfanyl-3-pyridinyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID155576269
Molecular FormulaC30H27F2N9S
Molecular Weight583.67 g/mol
Exact Mass583.21
IUPAC Name6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[8-[(6-methylsulfanyl-3-pyridinyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCSc1ccc(CN2C3CCC2CN(c2ccc(-c4cc(-c5cnn(C(F)F)c5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C30H27F2N9S/c1-42-28-7-2-19(10-35-28)14-39-24-4-5-25(39)18-38(17-24)27-6-3-20(11-34-27)26-8-21(23-13-37-41(16-23)30(31)32)15-40-29(26)22(9-33)12-36-40/h2-3,6-8,10-13,15-16,24-25,30H,4-5,14,17-18H2,1H3
InChIKeyUIYLCACDMRNQPT-UHFFFAOYSA-N
XLogP5.50
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.67
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[8-[(6-methylsulfanyl-3-pyridinyl)methyl]-3,8-diazabicyclo[3.2.1]octan-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-[8-[(6-methylsulfanyl-3-pyridinyl)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-[(6-methylsulfanyl-3-pyridinyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155576269) is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[8-[(6-methylsulfanyl-3-pyridinyl)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-[(6-methylsulfanyl-3-pyridinyl)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-[(6-methylsulfanyl-3-pyridinyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is CSc1ccc(CN2C3CCC2CN(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-[8-[(6-methylsulfanyl-3-pyridinyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is UIYLCACDMRNQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N9S/c1-42-28-7-2-19(10-35-28)14-39-24-4-5-25(39)18-38(17-24)27-6-3-20(11-34-27)26-8-21(23-13-37-41(16-23)30(31)32)15-40-29(26)22(9-33)12-36-40/h2-3,6-8,10-13,15-16,24-25,30H,4-5,14,17-18H2,1H3.
What are the key properties of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[8-[(6-methylsulfanyl-3-pyridinyl)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-[(6-methylsulfanyl-3-pyridinyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 583.67 g/mol, XLogP of 5.50, 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-[(6-methylsulfanyl-3-pyridinyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155576269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).