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

C34H41F7N6OS — CID 87683280

IUPAC(2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
SMILESO[C@@H](CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Cn1nc(-c2ccc(C(F)(F)F)c(SCCN3CCC(F)CC3)c2)c2c1CCNC2
InChIInChI=1S/C34H41F7N6OS/c35-25-7-10-44(11-8-25)16-17-49-31-18-23(4-5-29(31)34(39,40)41)32-28-20-42-9-6-30(28)47(43-32)22-27(48)21-45-12-14-46(15-13-45)26-3-1-2-24(19-26)33(36,37)38/h1-5,18-19,25,27,42,48H,6-17,20-22H2/t27-/m0/s1
InChIKeyJUTMOVGKODYEKE-MHZLTWQESA-N
MW714.80 g/mol
LogP5.94
Rot. Bonds10

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

(2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol (PubChem CID 87683280) has the molecular formula C34H41F7N6OS and a molecular weight of 714.80 g/mol. Its IUPAC name is (2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
PubChem CID87683280
Molecular FormulaC34H41F7N6OS
Molecular Weight714.80 g/mol
Exact Mass714.30
IUPAC Name(2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
SMILESO[C@@H](CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Cn1nc(-c2ccc(C(F)(F)F)c(SCCN3CCC(F)CC3)c2)c2c1CCNC2
InChIInChI=1S/C34H41F7N6OS/c35-25-7-10-44(11-8-25)16-17-49-31-18-23(4-5-29(31)34(39,40)41)32-28-20-42-9-6-30(28)47(43-32)22-27(48)21-45-12-14-46(15-13-45)26-3-1-2-24(19-26)33(36,37)38/h1-5,18-19,25,27,42,48H,6-17,20-22H2/t27-/m0/s1
InChIKeyJUTMOVGKODYEKE-MHZLTWQESA-N
XLogP5.94
TPSA59.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.80
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol (CID 87683280) is (2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol is O[C@@H](CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Cn1nc(-c2ccc(C(F)(F)F)c(SCCN3CCC(F)CC3)c2)c2c1CCNC2.
What is the InChIKey of (2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The InChIKey is JUTMOVGKODYEKE-MHZLTWQESA-N. The full InChI is InChI=1S/C34H41F7N6OS/c35-25-7-10-44(11-8-25)16-17-49-31-18-23(4-5-29(31)34(39,40)41)32-28-20-42-9-6-30(28)47(43-32)22-27(48)21-45-12-14-46(15-13-45)26-3-1-2-24(19-26)33(36,37)38/h1-5,18-19,25,27,42,48H,6-17,20-22H2/t27-/m0/s1.
What are the key properties of (2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
(2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol has a molecular weight of 714.80 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 87683280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).