2-[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 69083076

IUPAC2-[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(c3ccccc3O)CC2)C1
InChIInChI=1S/C34H44F4N6O4S2/c1-50(47,48)43-13-10-29-27(23-43)33(24-6-7-28(34(36,37)38)32(20-24)49-19-18-40-11-8-25(35)9-12-40)39-44(29)22-26(45)21-41-14-16-42(17-15-41)30-4-2-3-5-31(30)46/h2-7,20,25-26,45-46H,8-19,21-23H2,1H3/t26-/m1/s1
InChIKeyBMJCVQVOZLJEKO-AREMUKBSSA-N
MW740.89 g/mol
LogP4.30
Rot. Bonds11

About 2-[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

2-[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 69083076) has the molecular formula C34H44F4N6O4S2 and a molecular weight of 740.89 g/mol. Its IUPAC name is 2-[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 Name2-[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 CID69083076
Molecular FormulaC34H44F4N6O4S2
Molecular Weight740.89 g/mol
Exact Mass740.28
IUPAC Name2-[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(c3ccccc3O)CC2)C1
InChIInChI=1S/C34H44F4N6O4S2/c1-50(47,48)43-13-10-29-27(23-43)33(24-6-7-28(34(36,37)38)32(20-24)49-19-18-40-11-8-25(35)9-12-40)39-44(29)22-26(45)21-41-14-16-42(17-15-41)30-4-2-3-5-31(30)46/h2-7,20,25-26,45-46H,8-19,21-23H2,1H3/t26-/m1/s1
InChIKeyBMJCVQVOZLJEKO-AREMUKBSSA-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 2-[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

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Frequently Asked Questions

What is the IUPAC name of 2-[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 2-[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 69083076) is 2-[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 2-[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 2-[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(c3ccccc3O)CC2)C1.
What is the InChIKey of 2-[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 BMJCVQVOZLJEKO-AREMUKBSSA-N. The full InChI is InChI=1S/C34H44F4N6O4S2/c1-50(47,48)43-13-10-29-27(23-43)33(24-6-7-28(34(36,37)38)32(20-24)49-19-18-40-11-8-25(35)9-12-40)39-44(29)22-26(45)21-41-14-16-42(17-15-41)30-4-2-3-5-31(30)46/h2-7,20,25-26,45-46H,8-19,21-23H2,1H3/t26-/m1/s1.
What are the key properties of 2-[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?
2-[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 2-[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 69083076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).