1-[1-[3-[3-[3-[2-(2-methylpyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one

C33H47F3N6O3S2 — CID 25104660

About 1-[1-[3-[3-[3-[2-(2-methylpyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one

1-[1-[3-[3-[3-[2-(2-methylpyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 25104660) has the molecular formula C33H47F3N6O3S2 and a molecular weight of 696.91 g/mol. Its IUPAC name is 1-[1-[3-[3-[3-[2-(2-methylpyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[1-[3-[3-[3-[2-(2-methylpyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
• PubChem CID: 25104660
• Molecular Formula: C33H47F3N6O3S2
• Molecular Weight: 696.91 g/mol
• Exact Mass: 696.31
• IUPAC Name: 1-[1-[3-[3-[3-[2-(2-methylpyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
• SMILES: CC1CCCN1CCSc1cc(-c2nn(CCCN3CCC(N4CCCC4=O)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1C(F)(F)F
• InChI: InChI=1S/C33H47F3N6O3S2/c1-24-6-3-14-39(24)20-21-46-30-22-25(8-9-28(30)33(34,35)36)32-27-23-40(47(2,44)45)19-12-29(27)42(37-32)16-5-13-38-17-10-26(11-18-38)41-15-4-7-31(41)43/h8-9,22,24,26H,3-7,10-21,23H2,1-2H3
• InChIKey: DIUOIDMHJBXBBW-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 81.99 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.91
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[3-[3-[2-(2-methylpyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?

The IUPAC name of 1-[1-[3-[3-[3-[2-(2-methylpyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one (CID 25104660) is 1-[1-[3-[3-[3-[2-(2-methylpyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-[1-[3-[3-[3-[2-(2-methylpyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?

The canonical SMILES for 1-[1-[3-[3-[3-[2-(2-methylpyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one is CC1CCCN1CCSc1cc(-c2nn(CCCN3CCC(N4CCCC4=O)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1C(F)(F)F.

What is the InChIKey of 1-[1-[3-[3-[3-[2-(2-methylpyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?

The InChIKey is DIUOIDMHJBXBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47F3N6O3S2/c1-24-6-3-14-39(24)20-21-46-30-22-25(8-9-28(30)33(34,35)36)32-27-23-40(47(2,44)45)19-12-29(27)42(37-32)16-5-13-38-17-10-26(11-18-38)41-15-4-7-31(41)43/h8-9,22,24,26H,3-7,10-21,23H2,1-2H3.

What are the key properties of 1-[1-[3-[3-[3-[2-(2-methylpyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?

1-[1-[3-[3-[3-[2-(2-methylpyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 696.91 g/mol, XLogP of 4.94, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[3-[3-[2-(2-methylpyrrolidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 25104660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).