2-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzonitrile

C36H45F3N6O3S2 — CID 46830172

IUPAC2-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzonitrile
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CC(O)CN2CCC(c3ccccc3C#N)CC2)C1
InChIInChI=1S/C36H45F3N6O3S2/c1-50(47,48)44-18-13-33-31(25-44)35(27-9-10-32(36(37,38)39)34(21-27)49-20-19-42-14-5-2-6-15-42)41-45(33)24-29(46)23-43-16-11-26(12-17-43)30-8-4-3-7-28(30)22-40/h3-4,7-10,21,26,29,46H,2,5-6,11-20,23-25H2,1H3
InChIKeyLKQDBBJKIDVDIQ-UHFFFAOYSA-N
MW730.92 g/mol
LogP5.58
Rot. Bonds11

About 2-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzonitrile

2-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzonitrile (PubChem CID 46830172) has the molecular formula C36H45F3N6O3S2 and a molecular weight of 730.92 g/mol. Its IUPAC name is 2-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzonitrile
PubChem CID46830172
Molecular FormulaC36H45F3N6O3S2
Molecular Weight730.92 g/mol
Exact Mass730.29
IUPAC Name2-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzonitrile
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CC(O)CN2CCC(c3ccccc3C#N)CC2)C1
InChIInChI=1S/C36H45F3N6O3S2/c1-50(47,48)44-18-13-33-31(25-44)35(27-9-10-32(36(37,38)39)34(21-27)49-20-19-42-14-5-2-6-15-42)41-45(33)24-29(46)23-43-16-11-26(12-17-43)30-8-4-3-7-28(30)22-40/h3-4,7-10,21,26,29,46H,2,5-6,11-20,23-25H2,1H3
InChIKeyLKQDBBJKIDVDIQ-UHFFFAOYSA-N
XLogP5.58
TPSA105.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.92
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 2-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzonitrile (CID 46830172) is 2-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzonitrile is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CC(O)CN2CCC(c3ccccc3C#N)CC2)C1.
What is the InChIKey of 2-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzonitrile?
The InChIKey is LKQDBBJKIDVDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F3N6O3S2/c1-50(47,48)44-18-13-33-31(25-44)35(27-9-10-32(36(37,38)39)34(21-27)49-20-19-42-14-5-2-6-15-42)41-45(33)24-29(46)23-43-16-11-26(12-17-43)30-8-4-3-7-28(30)22-40/h3-4,7-10,21,26,29,46H,2,5-6,11-20,23-25H2,1H3.
What are the key properties of 2-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzonitrile?
2-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzonitrile has a molecular weight of 730.92 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 46830172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).