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
Data last refreshed: (MolForge compound catalog, from PubChem)
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 Name | 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 |
| Molecular Formula | C30H27F2N9S |
| Molecular Weight | 583.67 g/mol |
| Exact Mass | 583.21 |
| IUPAC Name | 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 |
| SMILES | CSc1ccc(CN2C3CCC2CN(c2ccc(-c4cc(-c5cnn(C(F)F)c5)cn5ncc(C#N)c45)cn2)C3)cn1 |
| InChI | 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 |
| InChIKey | UIYLCACDMRNQPT-UHFFFAOYSA-N |
| XLogP | 5.50 |
| TPSA | 91.17 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 42 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 583.67 |
| LogP ≤ 5 | 5.50 |
| 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-[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).
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Sources
- PubChem CID 155576269 — identifiers, structure, computed properties (public domain)
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