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

C33H47F3N6O4S2 — CID 25104315

IUPAC1-[1-[3-[3-[3-[2-(4-hydroxypiperidin-1-yl)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(SCCN4CCC(O)CC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C33H47F3N6O4S2/c1-48(45,46)40-19-11-29-27(23-40)32(37-42(29)14-3-12-38-15-7-25(8-16-38)41-13-2-4-31(41)44)24-5-6-28(33(34,35)36)30(22-24)47-21-20-39-17-9-26(43)10-18-39/h5-6,22,25-26,43H,2-4,7-21,23H2,1H3
InChIKeyHGMVDOONBIQFOX-UHFFFAOYSA-N
MW712.91 g/mol
LogP3.91
Rot. Bonds11

About 1-[1-[3-[3-[3-[2-(4-hydroxypiperidin-1-yl)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-(4-hydroxypiperidin-1-yl)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 25104315) has the molecular formula C33H47F3N6O4S2 and a molecular weight of 712.91 g/mol. Its IUPAC name is 1-[1-[3-[3-[3-[2-(4-hydroxypiperidin-1-yl)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-(4-hydroxypiperidin-1-yl)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 CID25104315
Molecular FormulaC33H47F3N6O4S2
Molecular Weight712.91 g/mol
Exact Mass712.31
IUPAC Name1-[1-[3-[3-[3-[2-(4-hydroxypiperidin-1-yl)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(SCCN4CCC(O)CC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C33H47F3N6O4S2/c1-48(45,46)40-19-11-29-27(23-40)32(37-42(29)14-3-12-38-15-7-25(8-16-38)41-13-2-4-31(41)44)24-5-6-28(33(34,35)36)30(22-24)47-21-20-39-17-9-26(43)10-18-39/h5-6,22,25-26,43H,2-4,7-21,23H2,1H3
InChIKeyHGMVDOONBIQFOX-UHFFFAOYSA-N
XLogP3.91
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.91
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[1-[3-[3-[3-[2-(4-hydroxypiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-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-[3-[3-[2-(4-hydroxypiperidin-1-yl)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-(4-hydroxypiperidin-1-yl)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 25104315) is 1-[1-[3-[3-[3-[2-(4-hydroxypiperidin-1-yl)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-(4-hydroxypiperidin-1-yl)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-(4-hydroxypiperidin-1-yl)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(SCCN4CCC(O)CC4)c3)nn2CCCN2CCC(N3CCCC3=O)CC2)C1.
What is the InChIKey of 1-[1-[3-[3-[3-[2-(4-hydroxypiperidin-1-yl)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 HGMVDOONBIQFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47F3N6O4S2/c1-48(45,46)40-19-11-29-27(23-40)32(37-42(29)14-3-12-38-15-7-25(8-16-38)41-13-2-4-31(41)44)24-5-6-28(33(34,35)36)30(22-24)47-21-20-39-17-9-26(43)10-18-39/h5-6,22,25-26,43H,2-4,7-21,23H2,1H3.
What are the key properties of 1-[1-[3-[3-[3-[2-(4-hydroxypiperidin-1-yl)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-(4-hydroxypiperidin-1-yl)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 712.91 g/mol, XLogP of 3.91, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[3-[3-[2-(4-hydroxypiperidin-1-yl)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 25104315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).