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

C34H50F3N7O4S2 — CID 25103215

IUPAC1-[1-[3-[5-methylsulfonyl-3-[3-[2-(2-morpholin-4-ylethylamino)ethylsulfanyl]-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(SCCNCCN4CCOCC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C34H50F3N7O4S2/c1-50(46,47)42-17-9-30-28(25-42)33(39-44(30)14-3-12-40-15-7-27(8-16-40)43-13-2-4-32(43)45)26-5-6-29(34(35,36)37)31(24-26)49-23-11-38-10-18-41-19-21-48-22-20-41/h5-6,24,27,38H,2-4,7-23,25H2,1H3
InChIKeyXPVPKYRKDAJPCF-UHFFFAOYSA-N
MW741.95 g/mol
LogP3.38
Rot. Bonds14

About 1-[1-[3-[5-methylsulfonyl-3-[3-[2-(2-morpholin-4-ylethylamino)ethylsulfanyl]-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-(2-morpholin-4-ylethylamino)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 25103215) has the molecular formula C34H50F3N7O4S2 and a molecular weight of 741.95 g/mol. Its IUPAC name is 1-[1-[3-[5-methylsulfonyl-3-[3-[2-(2-morpholin-4-ylethylamino)ethylsulfanyl]-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-(2-morpholin-4-ylethylamino)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID25103215
Molecular FormulaC34H50F3N7O4S2
Molecular Weight741.95 g/mol
Exact Mass741.33
IUPAC Name1-[1-[3-[5-methylsulfonyl-3-[3-[2-(2-morpholin-4-ylethylamino)ethylsulfanyl]-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(SCCNCCN4CCOCC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C34H50F3N7O4S2/c1-50(46,47)42-17-9-30-28(25-42)33(39-44(30)14-3-12-40-15-7-27(8-16-40)43-13-2-4-32(43)45)26-5-6-29(34(35,36)37)31(24-26)49-23-11-38-10-18-41-19-21-48-22-20-41/h5-6,24,27,38H,2-4,7-23,25H2,1H3
InChIKeyXPVPKYRKDAJPCF-UHFFFAOYSA-N
XLogP3.38
TPSA103.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.95
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[1-[3-[5-methylsulfonyl-3-[3-[2-(2-morpholin-4-ylethylamino)ethylsulfanyl]-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-(2-morpholin-4-ylethylamino)ethylsulfanyl]-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-(2-morpholin-4-ylethylamino)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one (CID 25103215) is 1-[1-[3-[5-methylsulfonyl-3-[3-[2-(2-morpholin-4-ylethylamino)ethylsulfanyl]-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-(2-morpholin-4-ylethylamino)ethylsulfanyl]-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-(2-morpholin-4-ylethylamino)ethylsulfanyl]-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(SCCNCCN4CCOCC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1.
What is the InChIKey of 1-[1-[3-[5-methylsulfonyl-3-[3-[2-(2-morpholin-4-ylethylamino)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is XPVPKYRKDAJPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50F3N7O4S2/c1-50(46,47)42-17-9-30-28(25-42)33(39-44(30)14-3-12-40-15-7-27(8-16-40)43-13-2-4-32(43)45)26-5-6-29(34(35,36)37)31(24-26)49-23-11-38-10-18-41-19-21-48-22-20-41/h5-6,24,27,38H,2-4,7-23,25H2,1H3.
What are the key properties of 1-[1-[3-[5-methylsulfonyl-3-[3-[2-(2-morpholin-4-ylethylamino)ethylsulfanyl]-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-(2-morpholin-4-ylethylamino)ethylsulfanyl]-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 741.95 g/mol, XLogP of 3.38, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[5-methylsulfonyl-3-[3-[2-(2-morpholin-4-ylethylamino)ethylsulfanyl]-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 25103215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).