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

C34H47F3N6O5S2 — CID 25104074

IUPAC1-[1-[3-[3-[3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCC(CO)CC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C34H47F3N6O5S2/c1-50(47,48)41-19-11-29-27(21-41)33(38-43(29)14-3-12-39-15-9-26(10-16-39)42-13-2-4-31(42)45)25-5-6-28(34(35,36)37)30(20-25)49-23-32(46)40-17-7-24(22-44)8-18-40/h5-6,20,24,26,44H,2-4,7-19,21-23H2,1H3
InChIKeyZSFYNLVTOZUTCL-UHFFFAOYSA-N
MW740.91 g/mol
LogP3.69
Rot. Bonds11

About 1-[1-[3-[3-[3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-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-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-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 25104074) has the molecular formula C34H47F3N6O5S2 and a molecular weight of 740.91 g/mol. Its IUPAC name is 1-[1-[3-[3-[3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-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 Name1-[1-[3-[3-[3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID25104074
Molecular FormulaC34H47F3N6O5S2
Molecular Weight740.91 g/mol
Exact Mass740.30
IUPAC Name1-[1-[3-[3-[3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCC(CO)CC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C34H47F3N6O5S2/c1-50(47,48)41-19-11-29-27(21-41)33(38-43(29)14-3-12-39-15-9-26(10-16-39)42-13-2-4-31(42)45)25-5-6-28(34(35,36)37)30(20-25)49-23-32(46)40-17-7-24(22-44)8-18-40/h5-6,20,24,26,44H,2-4,7-19,21-23H2,1H3
InChIKeyZSFYNLVTOZUTCL-UHFFFAOYSA-N
XLogP3.69
TPSA119.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.91
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[1-[3-[3-[3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[3-[3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-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-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one (CID 25104074) is 1-[1-[3-[3-[3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-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-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-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-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCC(CO)CC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1.
What is the InChIKey of 1-[1-[3-[3-[3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-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 ZSFYNLVTOZUTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47F3N6O5S2/c1-50(47,48)41-19-11-29-27(21-41)33(38-43(29)14-3-12-39-15-9-26(10-16-39)42-13-2-4-31(42)45)25-5-6-28(34(35,36)37)30(20-25)49-23-32(46)40-17-7-24(22-44)8-18-40/h5-6,20,24,26,44H,2-4,7-19,21-23H2,1H3.
What are the key properties of 1-[1-[3-[3-[3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-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-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-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 740.91 g/mol, XLogP of 3.69, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[3-[3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-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 25104074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).