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

C32H43F3N6O4S2 — CID 25104322

IUPAC1-[1-[3-[5-methylsulfonyl-3-[3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)phenyl]-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)N4CCCC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C32H43F3N6O4S2/c1-47(44,45)39-19-11-27-25(21-39)31(36-41(27)16-5-12-37-17-9-24(10-18-37)40-15-4-6-29(40)42)23-7-8-26(32(33,34)35)28(20-23)46-22-30(43)38-13-2-3-14-38/h7-8,20,24H,2-6,9-19,21-22H2,1H3
InChIKeyPXBISOJLYDVHAZ-UHFFFAOYSA-N
MW696.86 g/mol
LogP4.08
Rot. Bonds10

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

1-[1-[3-[5-methylsulfonyl-3-[3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 25104322) has the molecular formula C32H43F3N6O4S2 and a molecular weight of 696.86 g/mol. Its IUPAC name is 1-[1-[3-[5-methylsulfonyl-3-[3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[3-[5-methylsulfonyl-3-[3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID25104322
Molecular FormulaC32H43F3N6O4S2
Molecular Weight696.86 g/mol
Exact Mass696.27
IUPAC Name1-[1-[3-[5-methylsulfonyl-3-[3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)phenyl]-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)N4CCCC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C32H43F3N6O4S2/c1-47(44,45)39-19-11-27-25(21-39)31(36-41(27)16-5-12-37-17-9-24(10-18-37)40-15-4-6-29(40)42)23-7-8-26(32(33,34)35)28(20-23)46-22-30(43)38-13-2-3-14-38/h7-8,20,24H,2-6,9-19,21-22H2,1H3
InChIKeyPXBISOJLYDVHAZ-UHFFFAOYSA-N
XLogP4.08
TPSA99.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.86
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[1-[3-[5-methylsulfonyl-3-[3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)phenyl]-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-[5-methylsulfonyl-3-[3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)phenyl]-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-[5-methylsulfonyl-3-[3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one (CID 25104322) is 1-[1-[3-[5-methylsulfonyl-3-[3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)phenyl]-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-[5-methylsulfonyl-3-[3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)phenyl]-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-[5-methylsulfonyl-3-[3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)phenyl]-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)N4CCCC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1.
What is the InChIKey of 1-[1-[3-[5-methylsulfonyl-3-[3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is PXBISOJLYDVHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F3N6O4S2/c1-47(44,45)39-19-11-27-25(21-39)31(36-41(27)16-5-12-37-17-9-24(10-18-37)40-15-4-6-29(40)42)23-7-8-26(32(33,34)35)28(20-23)46-22-30(43)38-13-2-3-14-38/h7-8,20,24H,2-6,9-19,21-22H2,1H3.
What are the key properties of 1-[1-[3-[5-methylsulfonyl-3-[3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?
1-[1-[3-[5-methylsulfonyl-3-[3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 696.86 g/mol, XLogP of 4.08, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[5-methylsulfonyl-3-[3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 25104322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).