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

C32H43F3N6O5S2 — CID 90752553

IUPAC1-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCC4=O)c3)nn2CC(O)CN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C32H43F3N6O5S2/c1-48(45,46)39-15-10-27-25(21-39)31(22-6-7-26(32(33,34)35)28(18-22)47-17-16-38-11-2-4-29(38)43)36-41(27)20-24(42)19-37-13-8-23(9-14-37)40-12-3-5-30(40)44/h6-7,18,23-24,42H,2-5,8-17,19-21H2,1H3
InChIKeyQTXYFGMLQIVQAQ-UHFFFAOYSA-N
MW712.86 g/mol
LogP3.05
Rot. Bonds11

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

1-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one (PubChem CID 90752553) has the molecular formula C32H43F3N6O5S2 and a molecular weight of 712.86 g/mol. Its IUPAC name is 1-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one
PubChem CID90752553
Molecular FormulaC32H43F3N6O5S2
Molecular Weight712.86 g/mol
Exact Mass712.27
IUPAC Name1-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCC4=O)c3)nn2CC(O)CN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C32H43F3N6O5S2/c1-48(45,46)39-15-10-27-25(21-39)31(22-6-7-26(32(33,34)35)28(18-22)47-17-16-38-11-2-4-29(38)43)36-41(27)20-24(42)19-37-13-8-23(9-14-37)40-12-3-5-30(40)44/h6-7,18,23-24,42H,2-5,8-17,19-21H2,1H3
InChIKeyQTXYFGMLQIVQAQ-UHFFFAOYSA-N
XLogP3.05
TPSA119.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.86
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one (CID 90752553) is 1-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCC4=O)c3)nn2CC(O)CN2CCC(N3CCCC3=O)CC2)C1.
What is the InChIKey of 1-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one?
The InChIKey is QTXYFGMLQIVQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F3N6O5S2/c1-48(45,46)39-15-10-27-25(21-39)31(22-6-7-26(32(33,34)35)28(18-22)47-17-16-38-11-2-4-29(38)43)36-41(27)20-24(42)19-37-13-8-23(9-14-37)40-12-3-5-30(40)44/h6-7,18,23-24,42H,2-5,8-17,19-21H2,1H3.
What are the key properties of 1-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one?
1-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one has a molecular weight of 712.86 g/mol, XLogP of 3.05, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one is sourced from PubChem (CID 90752553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).