N-[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]methanesulfonamide

C29H38F3N7O6S3 — CID 69075482

IUPACN-[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]methanesulfonamide
SMILESCS(=O)(=O)NCCSc1cc(-c2nn(CC(O)CN3CCC(Oc4ncccn4)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1C(F)(F)F
InChIInChI=1S/C29H38F3N7O6S3/c1-47(41,42)35-11-15-46-26-16-20(4-5-24(26)29(30,31)32)27-23-19-38(48(2,43)44)14-8-25(23)39(36-27)18-21(40)17-37-12-6-22(7-13-37)45-28-33-9-3-10-34-28/h3-5,9-10,16,21-22,35,40H,6-8,11-15,17-19H2,1-2H3
InChIKeyPLHKDKXUTUWHOI-UHFFFAOYSA-N
MW733.86 g/mol
LogP2.22
Rot. Bonds13

About N-[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]methanesulfonamide

N-[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]methanesulfonamide (PubChem CID 69075482) has the molecular formula C29H38F3N7O6S3 and a molecular weight of 733.86 g/mol. Its IUPAC name is N-[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]methanesulfonamide.

Molecular Properties

Compound NameN-[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]methanesulfonamide
PubChem CID69075482
Molecular FormulaC29H38F3N7O6S3
Molecular Weight733.86 g/mol
Exact Mass733.20
IUPAC NameN-[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]methanesulfonamide
SMILESCS(=O)(=O)NCCSc1cc(-c2nn(CC(O)CN3CCC(Oc4ncccn4)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1C(F)(F)F
InChIInChI=1S/C29H38F3N7O6S3/c1-47(41,42)35-11-15-46-26-16-20(4-5-24(26)29(30,31)32)27-23-19-38(48(2,43)44)14-8-25(23)39(36-27)18-21(40)17-37-12-6-22(7-13-37)45-28-33-9-3-10-34-28/h3-5,9-10,16,21-22,35,40H,6-8,11-15,17-19H2,1-2H3
InChIKeyPLHKDKXUTUWHOI-UHFFFAOYSA-N
XLogP2.22
TPSA159.85 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.86
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[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]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[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]methanesulfonamide?
The IUPAC name of N-[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]methanesulfonamide (CID 69075482) is N-[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]methanesulfonamide.
What is the SMILES notation for N-[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]methanesulfonamide?
The canonical SMILES for N-[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]methanesulfonamide is CS(=O)(=O)NCCSc1cc(-c2nn(CC(O)CN3CCC(Oc4ncccn4)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1C(F)(F)F.
What is the InChIKey of N-[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]methanesulfonamide?
The InChIKey is PLHKDKXUTUWHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N7O6S3/c1-47(41,42)35-11-15-46-26-16-20(4-5-24(26)29(30,31)32)27-23-19-38(48(2,43)44)14-8-25(23)39(36-27)18-21(40)17-37-12-6-22(7-13-37)45-28-33-9-3-10-34-28/h3-5,9-10,16,21-22,35,40H,6-8,11-15,17-19H2,1-2H3.
What are the key properties of N-[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]methanesulfonamide?
N-[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]methanesulfonamide has a molecular weight of 733.86 g/mol, XLogP of 2.22, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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]methanesulfonamide is sourced from PubChem (CID 69075482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).