(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol

C33H41F5N6OS — CID 69080988

IUPAC(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
SMILESO[C@@H](CN1CCN(c2ccccc2F)CC1)Cn1nc(-c2ccc(C(F)(F)F)c(SCCN3CCC(F)CC3)c2)c2c1CCNC2
InChIInChI=1S/C33H41F5N6OS/c34-24-8-11-41(12-9-24)17-18-46-31-19-23(5-6-27(31)33(36,37)38)32-26-20-39-10-7-29(26)44(40-32)22-25(45)21-42-13-15-43(16-14-42)30-4-2-1-3-28(30)35/h1-6,19,24-25,39,45H,7-18,20-22H2/t25-/m0/s1
InChIKeyBGGUMAZQVQPTQT-VWLOTQADSA-N
MW664.79 g/mol
LogP5.06
Rot. Bonds10

About (2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol

(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol (PubChem CID 69080988) has the molecular formula C33H41F5N6OS and a molecular weight of 664.79 g/mol. Its IUPAC name is (2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
PubChem CID69080988
Molecular FormulaC33H41F5N6OS
Molecular Weight664.79 g/mol
Exact Mass664.30
IUPAC Name(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
SMILESO[C@@H](CN1CCN(c2ccccc2F)CC1)Cn1nc(-c2ccc(C(F)(F)F)c(SCCN3CCC(F)CC3)c2)c2c1CCNC2
InChIInChI=1S/C33H41F5N6OS/c34-24-8-11-41(12-9-24)17-18-46-31-19-23(5-6-27(31)33(36,37)38)32-26-20-39-10-7-29(26)44(40-32)22-25(45)21-42-13-15-43(16-14-42)30-4-2-1-3-28(30)35/h1-6,19,24-25,39,45H,7-18,20-22H2/t25-/m0/s1
InChIKeyBGGUMAZQVQPTQT-VWLOTQADSA-N
XLogP5.06
TPSA59.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.79
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol (CID 69080988) is (2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol is O[C@@H](CN1CCN(c2ccccc2F)CC1)Cn1nc(-c2ccc(C(F)(F)F)c(SCCN3CCC(F)CC3)c2)c2c1CCNC2.
What is the InChIKey of (2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol?
The InChIKey is BGGUMAZQVQPTQT-VWLOTQADSA-N. The full InChI is InChI=1S/C33H41F5N6OS/c34-24-8-11-41(12-9-24)17-18-46-31-19-23(5-6-27(31)33(36,37)38)32-26-20-39-10-7-29(26)44(40-32)22-25(45)21-42-13-15-43(16-14-42)30-4-2-1-3-28(30)35/h1-6,19,24-25,39,45H,7-18,20-22H2/t25-/m0/s1.
What are the key properties of (2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol?
(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol has a molecular weight of 664.79 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol is sourced from PubChem (CID 69080988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).