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

C34H42F3N5O4S2 — CID 46884275

IUPAC1-[1-[3-[5-methylsulfonyl-3-[3-(2-phenoxyethylsulfanyl)-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(SCCOc4ccccc4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C34H42F3N5O4S2/c1-48(44,45)40-20-14-30-28(24-40)33(38-42(30)17-6-15-39-18-12-26(13-19-39)41-16-5-9-32(41)43)25-10-11-29(34(35,36)37)31(23-25)47-22-21-46-27-7-3-2-4-8-27/h2-4,7-8,10-11,23,26H,5-6,9,12-22,24H2,1H3
InChIKeyASWYNSWNNBNCSM-UHFFFAOYSA-N
MW705.87 g/mol
LogP5.53
Rot. Bonds12

About 1-[1-[3-[5-methylsulfonyl-3-[3-(2-phenoxyethylsulfanyl)-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-phenoxyethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 46884275) has the molecular formula C34H42F3N5O4S2 and a molecular weight of 705.87 g/mol. Its IUPAC name is 1-[1-[3-[5-methylsulfonyl-3-[3-(2-phenoxyethylsulfanyl)-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-phenoxyethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID46884275
Molecular FormulaC34H42F3N5O4S2
Molecular Weight705.87 g/mol
Exact Mass705.26
IUPAC Name1-[1-[3-[5-methylsulfonyl-3-[3-(2-phenoxyethylsulfanyl)-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(SCCOc4ccccc4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C34H42F3N5O4S2/c1-48(44,45)40-20-14-30-28(24-40)33(38-42(30)17-6-15-39-18-12-26(13-19-39)41-16-5-9-32(41)43)25-10-11-29(34(35,36)37)31(23-25)47-22-21-46-27-7-3-2-4-8-27/h2-4,7-8,10-11,23,26H,5-6,9,12-22,24H2,1H3
InChIKeyASWYNSWNNBNCSM-UHFFFAOYSA-N
XLogP5.53
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.87
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[5-methylsulfonyl-3-[3-(2-phenoxyethylsulfanyl)-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-phenoxyethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one (CID 46884275) is 1-[1-[3-[5-methylsulfonyl-3-[3-(2-phenoxyethylsulfanyl)-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-phenoxyethylsulfanyl)-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-phenoxyethylsulfanyl)-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(SCCOc4ccccc4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1.
What is the InChIKey of 1-[1-[3-[5-methylsulfonyl-3-[3-(2-phenoxyethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is ASWYNSWNNBNCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F3N5O4S2/c1-48(44,45)40-20-14-30-28(24-40)33(38-42(30)17-6-15-39-18-12-26(13-19-39)41-16-5-9-32(41)43)25-10-11-29(34(35,36)37)31(23-25)47-22-21-46-27-7-3-2-4-8-27/h2-4,7-8,10-11,23,26H,5-6,9,12-22,24H2,1H3.
What are the key properties of 1-[1-[3-[5-methylsulfonyl-3-[3-(2-phenoxyethylsulfanyl)-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-phenoxyethylsulfanyl)-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 705.87 g/mol, XLogP of 5.53, 12 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-phenoxyethylsulfanyl)-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 46884275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).