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

C28H40F3N5O3S2 — CID 25103706

IUPAC4-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C28H40F3N5O3S2/c1-41(37,38)35-13-8-25-23(21-35)27(32-36(25)12-5-11-34-14-17-39-18-15-34)22-6-7-24(28(29,30)31)26(20-22)40-19-16-33-9-3-2-4-10-33/h6-7,20H,2-5,8-19,21H2,1H3
InChIKeyMXRVIRJWSLPMHG-UHFFFAOYSA-N
MW615.79 g/mol
LogP4.19
Rot. Bonds10

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

4-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine (PubChem CID 25103706) has the molecular formula C28H40F3N5O3S2 and a molecular weight of 615.79 g/mol. Its IUPAC name is 4-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine
PubChem CID25103706
Molecular FormulaC28H40F3N5O3S2
Molecular Weight615.79 g/mol
Exact Mass615.25
IUPAC Name4-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C28H40F3N5O3S2/c1-41(37,38)35-13-8-25-23(21-35)27(32-36(25)12-5-11-34-14-17-39-18-15-34)22-6-7-24(28(29,30)31)26(20-22)40-19-16-33-9-3-2-4-10-33/h6-7,20H,2-5,8-19,21H2,1H3
InChIKeyMXRVIRJWSLPMHG-UHFFFAOYSA-N
XLogP4.19
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.79
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine?
The IUPAC name of 4-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine (CID 25103706) is 4-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine.
What is the SMILES notation for 4-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine?
The canonical SMILES for 4-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CCCN2CCOCC2)C1.
What is the InChIKey of 4-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine?
The InChIKey is MXRVIRJWSLPMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F3N5O3S2/c1-41(37,38)35-13-8-25-23(21-35)27(32-36(25)12-5-11-34-14-17-39-18-15-34)22-6-7-24(28(29,30)31)26(20-22)40-19-16-33-9-3-2-4-10-33/h6-7,20H,2-5,8-19,21H2,1H3.
What are the key properties of 4-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine?
4-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine has a molecular weight of 615.79 g/mol, XLogP of 4.19, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]morpholine is sourced from PubChem (CID 25103706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).