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

C35H45F3N6O3S2 — CID 25102980

IUPAC1-[1-[3-[3-[3-[2-(benzylamino)ethylsulfanyl]-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(SCCNCc4ccccc4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C35H45F3N6O3S2/c1-49(46,47)42-21-14-31-29(25-42)34(40-44(31)18-6-16-41-19-12-28(13-20-41)43-17-5-9-33(43)45)27-10-11-30(35(36,37)38)32(23-27)48-22-15-39-24-26-7-3-2-4-8-26/h2-4,7-8,10-11,23,28,39H,5-6,9,12-22,24-25H2,1H3
InChIKeyPSWIIHWHAUAYDL-UHFFFAOYSA-N
MW718.91 g/mol
LogP5.25
Rot. Bonds13

About 1-[1-[3-[3-[3-[2-(benzylamino)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-(benzylamino)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 25102980) has the molecular formula C35H45F3N6O3S2 and a molecular weight of 718.91 g/mol. Its IUPAC name is 1-[1-[3-[3-[3-[2-(benzylamino)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 Name1-[1-[3-[3-[3-[2-(benzylamino)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 CID25102980
Molecular FormulaC35H45F3N6O3S2
Molecular Weight718.91 g/mol
Exact Mass718.29
IUPAC Name1-[1-[3-[3-[3-[2-(benzylamino)ethylsulfanyl]-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(SCCNCc4ccccc4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C35H45F3N6O3S2/c1-49(46,47)42-21-14-31-29(25-42)34(40-44(31)18-6-16-41-19-12-28(13-20-41)43-17-5-9-33(43)45)27-10-11-30(35(36,37)38)32(23-27)48-22-15-39-24-26-7-3-2-4-8-26/h2-4,7-8,10-11,23,28,39H,5-6,9,12-22,24-25H2,1H3
InChIKeyPSWIIHWHAUAYDL-UHFFFAOYSA-N
XLogP5.25
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.91
LogP ≤ 55.25
H-Bond Donors ≤ 51
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-[3-[3-[2-(benzylamino)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-(benzylamino)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 25102980) is 1-[1-[3-[3-[3-[2-(benzylamino)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-(benzylamino)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-(benzylamino)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 CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCNCc4ccccc4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1.
What is the InChIKey of 1-[1-[3-[3-[3-[2-(benzylamino)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 PSWIIHWHAUAYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F3N6O3S2/c1-49(46,47)42-21-14-31-29(25-42)34(40-44(31)18-6-16-41-19-12-28(13-20-41)43-17-5-9-33(43)45)27-10-11-30(35(36,37)38)32(23-27)48-22-15-39-24-26-7-3-2-4-8-26/h2-4,7-8,10-11,23,28,39H,5-6,9,12-22,24-25H2,1H3.
What are the key properties of 1-[1-[3-[3-[3-[2-(benzylamino)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-(benzylamino)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 718.91 g/mol, XLogP of 5.25, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[3-[3-[2-(benzylamino)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 25102980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).