difluoromethane;1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole

C28H34F3N7O2S — CID 159520191

About difluoromethane;1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole

difluoromethane;1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole (PubChem CID 159520191) has the molecular formula C28H34F3N7O2S and a molecular weight of 589.69 g/mol. Its IUPAC name is difluoromethane;1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole.

Molecular Properties

• Compound Name: difluoromethane;1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole
• PubChem CID: 159520191
• Molecular Formula: C28H34F3N7O2S
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.24
• IUPAC Name: difluoromethane;1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole
• SMILES: CS(=O)(=O)N1CCc2c(c(-c3ccc(F)cc3)nn2CCCN2CCC(n3nnc4ccccc43)CC2)C1.FCF
• InChI: InChI=1S/C27H32FN7O2S.CH2F2/c1-38(36,37)33-18-13-25-23(19-33)27(20-7-9-21(28)10-8-20)30-34(25)15-4-14-32-16-11-22(12-17-32)35-26-6-3-2-5-24(26)29-31-35;2-1-3/h2-3,5-10,22H,4,11-19H2,1H3;1H2
• InChIKey: MBSCCWYTCBUOOC-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 89.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of difluoromethane;1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole?

The IUPAC name of difluoromethane;1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole (CID 159520191) is difluoromethane;1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole.

What is the SMILES notation for difluoromethane;1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole?

The canonical SMILES for difluoromethane;1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole is CS(=O)(=O)N1CCc2c(c(-c3ccc(F)cc3)nn2CCCN2CCC(n3nnc4ccccc43)CC2)C1.FCF.

What is the InChIKey of difluoromethane;1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole?

The InChIKey is MBSCCWYTCBUOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O2S.CH2F2/c1-38(36,37)33-18-13-25-23(19-33)27(20-7-9-21(28)10-8-20)30-34(25)15-4-14-32-16-11-22(12-17-32)35-26-6-3-2-5-24(26)29-31-35;2-1-3/h2-3,5-10,22H,4,11-19H2,1H3;1H2.

What are the key properties of difluoromethane;1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole?

difluoromethane;1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole has a molecular weight of 589.69 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for difluoromethane;1-[1-[3-[3-(4-fluorophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzotriazole is sourced from PubChem (CID 159520191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).