1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-2-ol

C34H44F3N5O4S2 — CID 69075536

About 1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-2-ol

1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-2-ol (PubChem CID 69075536) has the molecular formula C34H44F3N5O4S2 and a molecular weight of 707.89 g/mol. Its IUPAC name is 1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-2-ol
• PubChem CID: 69075536
• Molecular Formula: C34H44F3N5O4S2
• Molecular Weight: 707.89 g/mol
• Exact Mass: 707.28
• IUPAC Name: 1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-2-ol
• SMILES: CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)nn2CC(O)CN2CCC(c3ccccc3)CC2)C1
• InChI: InChI=1S/C34H44F3N5O4S2/c1-48(44,45)41-14-11-31-29(24-41)33(27-7-8-30(34(35,36)37)32(21-27)47-20-17-39-15-18-46-19-16-39)38-42(31)23-28(43)22-40-12-9-26(10-13-40)25-5-3-2-4-6-25/h2-8,21,26,28,43H,9-20,22-24H2,1H3
• InChIKey: RLMPJPITFSYGMK-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.89
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-2-ol?

The IUPAC name of 1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-2-ol (CID 69075536) is 1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-2-ol.

What is the SMILES notation for 1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-2-ol?

The canonical SMILES for 1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-2-ol is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCOCC4)c3)nn2CC(O)CN2CCC(c3ccccc3)CC2)C1.

What is the InChIKey of 1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-2-ol?

The InChIKey is RLMPJPITFSYGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F3N5O4S2/c1-48(44,45)41-14-11-31-29(24-41)33(27-7-8-30(34(35,36)37)32(21-27)47-20-17-39-15-18-46-19-16-39)38-42(31)23-28(43)22-40-12-9-26(10-13-40)25-5-3-2-4-6-25/h2-8,21,26,28,43H,9-20,22-24H2,1H3.

What are the key properties of 1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-2-ol?

1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-2-ol has a molecular weight of 707.89 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-(4-phenylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 69075536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).