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

C34H49F3N6O4S2 — CID 46830193

IUPAC[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CC(O)CN2CCC(C(=O)N3CCCC3)CC2)C1
InChIInChI=1S/C34H49F3N6O4S2/c1-49(46,47)42-18-11-30-28(24-42)32(26-7-8-29(34(35,36)37)31(21-26)48-20-19-39-12-3-2-4-13-39)38-43(30)23-27(44)22-40-16-9-25(10-17-40)33(45)41-14-5-6-15-41/h7-8,21,25,27,44H,2-6,9-20,22-24H2,1H3
InChIKeyXDEJCUHUPQEPPL-UHFFFAOYSA-N
MW726.93 g/mol
LogP4.16
Rot. Bonds11

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

[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 46830193) has the molecular formula C34H49F3N6O4S2 and a molecular weight of 726.93 g/mol. Its IUPAC name is [1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID46830193
Molecular FormulaC34H49F3N6O4S2
Molecular Weight726.93 g/mol
Exact Mass726.32
IUPAC Name[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CC(O)CN2CCC(C(=O)N3CCCC3)CC2)C1
InChIInChI=1S/C34H49F3N6O4S2/c1-49(46,47)42-18-11-30-28(24-42)32(26-7-8-29(34(35,36)37)31(21-26)48-20-19-39-12-3-2-4-13-39)38-43(30)23-27(44)22-40-16-9-25(10-17-40)33(45)41-14-5-6-15-41/h7-8,21,25,27,44H,2-6,9-20,22-24H2,1H3
InChIKeyXDEJCUHUPQEPPL-UHFFFAOYSA-N
XLogP4.16
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.93
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 46830193) is [1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CC(O)CN2CCC(C(=O)N3CCCC3)CC2)C1.
What is the InChIKey of [1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is XDEJCUHUPQEPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49F3N6O4S2/c1-49(46,47)42-18-11-30-28(24-42)32(26-7-8-29(34(35,36)37)31(21-26)48-20-19-39-12-3-2-4-13-39)38-43(30)23-27(44)22-40-16-9-25(10-17-40)33(45)41-14-5-6-15-41/h7-8,21,25,27,44H,2-6,9-20,22-24H2,1H3.
What are the key properties of [1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 726.93 g/mol, XLogP of 4.16, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-hydroxy-3-[5-methylsulfonyl-3-[3-(2-piperidin-1-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 46830193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).