1-[2-[5-[1-[2-hydroxy-3-(4-pyrimidin-2-yloxypiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-ol

C33H44F3N7O5S2 — CID 69080099

IUPAC1-[2-[5-[1-[2-hydroxy-3-(4-pyrimidin-2-yloxypiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-ol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(O)CC4)c3)nn2CC(O)CN2CCC(Oc3ncccn3)CC2)C1
InChIInChI=1S/C33H44F3N7O5S2/c1-50(46,47)42-16-9-29-27(22-42)31(23-3-4-28(33(34,35)36)30(19-23)49-18-17-40-12-5-24(44)6-13-40)39-43(29)21-25(45)20-41-14-7-26(8-15-41)48-32-37-10-2-11-38-32/h2-4,10-11,19,24-26,44-45H,5-9,12-18,20-22H2,1H3
InChIKeyFJEBUZXAWVYVAJ-UHFFFAOYSA-N
MW739.89 g/mol
LogP3.13
Rot. Bonds12

About 1-[2-[5-[1-[2-hydroxy-3-(4-pyrimidin-2-yloxypiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-ol

1-[2-[5-[1-[2-hydroxy-3-(4-pyrimidin-2-yloxypiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-ol (PubChem CID 69080099) has the molecular formula C33H44F3N7O5S2 and a molecular weight of 739.89 g/mol. Its IUPAC name is 1-[2-[5-[1-[2-hydroxy-3-(4-pyrimidin-2-yloxypiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-[5-[1-[2-hydroxy-3-(4-pyrimidin-2-yloxypiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-ol
PubChem CID69080099
Molecular FormulaC33H44F3N7O5S2
Molecular Weight739.89 g/mol
Exact Mass739.28
IUPAC Name1-[2-[5-[1-[2-hydroxy-3-(4-pyrimidin-2-yloxypiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-ol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(O)CC4)c3)nn2CC(O)CN2CCC(Oc3ncccn3)CC2)C1
InChIInChI=1S/C33H44F3N7O5S2/c1-50(46,47)42-16-9-29-27(22-42)31(23-3-4-28(33(34,35)36)30(19-23)49-18-17-40-12-5-24(44)6-13-40)39-43(29)21-25(45)20-41-14-7-26(8-15-41)48-32-37-10-2-11-38-32/h2-4,10-11,19,24-26,44-45H,5-9,12-18,20-22H2,1H3
InChIKeyFJEBUZXAWVYVAJ-UHFFFAOYSA-N
XLogP3.13
TPSA137.15 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.89
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[1-[2-hydroxy-3-(4-pyrimidin-2-yloxypiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-ol?
The IUPAC name of 1-[2-[5-[1-[2-hydroxy-3-(4-pyrimidin-2-yloxypiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-ol (CID 69080099) is 1-[2-[5-[1-[2-hydroxy-3-(4-pyrimidin-2-yloxypiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-[5-[1-[2-hydroxy-3-(4-pyrimidin-2-yloxypiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-ol?
The canonical SMILES for 1-[2-[5-[1-[2-hydroxy-3-(4-pyrimidin-2-yloxypiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-ol is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(O)CC4)c3)nn2CC(O)CN2CCC(Oc3ncccn3)CC2)C1.
What is the InChIKey of 1-[2-[5-[1-[2-hydroxy-3-(4-pyrimidin-2-yloxypiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-ol?
The InChIKey is FJEBUZXAWVYVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44F3N7O5S2/c1-50(46,47)42-16-9-29-27(22-42)31(23-3-4-28(33(34,35)36)30(19-23)49-18-17-40-12-5-24(44)6-13-40)39-43(29)21-25(45)20-41-14-7-26(8-15-41)48-32-37-10-2-11-38-32/h2-4,10-11,19,24-26,44-45H,5-9,12-18,20-22H2,1H3.
What are the key properties of 1-[2-[5-[1-[2-hydroxy-3-(4-pyrimidin-2-yloxypiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-ol?
1-[2-[5-[1-[2-hydroxy-3-(4-pyrimidin-2-yloxypiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-ol has a molecular weight of 739.89 g/mol, XLogP of 3.13, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[1-[2-hydroxy-3-(4-pyrimidin-2-yloxypiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-ol is sourced from PubChem (CID 69080099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).