3-[4-[(2R)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]phenol

C34H44F4N6O4S2 — CID 69082807

IUPAC3-[4-[(2R)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]phenol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@H](O)CN2CCN(c3cccc(O)c3)CC2)C1
InChIInChI=1S/C34H44F4N6O4S2/c1-50(47,48)43-12-9-31-29(23-43)33(24-5-6-30(34(36,37)38)32(19-24)49-18-17-40-10-7-25(35)8-11-40)39-44(31)22-28(46)21-41-13-15-42(16-14-41)26-3-2-4-27(45)20-26/h2-6,19-20,25,28,45-46H,7-18,21-23H2,1H3/t28-/m1/s1
InChIKeyUTLDGMYNSBOTIP-MUUNZHRXSA-N
MW740.89 g/mol
LogP4.30
Rot. Bonds11

About 3-[4-[(2R)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]phenol

3-[4-[(2R)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]phenol (PubChem CID 69082807) has the molecular formula C34H44F4N6O4S2 and a molecular weight of 740.89 g/mol. Its IUPAC name is 3-[4-[(2R)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name3-[4-[(2R)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]phenol
PubChem CID69082807
Molecular FormulaC34H44F4N6O4S2
Molecular Weight740.89 g/mol
Exact Mass740.28
IUPAC Name3-[4-[(2R)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]phenol
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@H](O)CN2CCN(c3cccc(O)c3)CC2)C1
InChIInChI=1S/C34H44F4N6O4S2/c1-50(47,48)43-12-9-31-29(23-43)33(24-5-6-30(34(36,37)38)32(19-24)49-18-17-40-10-7-25(35)8-11-40)39-44(31)22-28(46)21-41-13-15-42(16-14-41)26-3-2-4-27(45)20-26/h2-6,19-20,25,28,45-46H,7-18,21-23H2,1H3/t28-/m1/s1
InChIKeyUTLDGMYNSBOTIP-MUUNZHRXSA-N
XLogP4.30
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.89
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[(2R)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]phenol?
The IUPAC name of 3-[4-[(2R)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]phenol (CID 69082807) is 3-[4-[(2R)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]phenol.
What is the SMILES notation for 3-[4-[(2R)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]phenol?
The canonical SMILES for 3-[4-[(2R)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]phenol is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@H](O)CN2CCN(c3cccc(O)c3)CC2)C1.
What is the InChIKey of 3-[4-[(2R)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]phenol?
The InChIKey is UTLDGMYNSBOTIP-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H44F4N6O4S2/c1-50(47,48)43-12-9-31-29(23-43)33(24-5-6-30(34(36,37)38)32(19-24)49-18-17-40-10-7-25(35)8-11-40)39-44(31)22-28(46)21-41-13-15-42(16-14-41)26-3-2-4-27(45)20-26/h2-6,19-20,25,28,45-46H,7-18,21-23H2,1H3/t28-/m1/s1.
What are the key properties of 3-[4-[(2R)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]phenol?
3-[4-[(2R)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]phenol has a molecular weight of 740.89 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R)-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazin-1-yl]phenol is sourced from PubChem (CID 69082807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).