(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-phenylpiperazin-1-yl)propan-2-ol

C33H42F4N6OS — CID 69078508

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-phenylpiperazin-1-yl)propan-2-ol
SMILESO[C@@H](CN1CCN(c2ccccc2)CC1)Cn1nc(-c2ccc(C(F)(F)F)c(SCCN3CCC(F)CC3)c2)c2c1CCNC2
InChIInChI=1S/C33H42F4N6OS/c34-25-9-12-40(13-10-25)18-19-45-31-20-24(6-7-29(31)33(35,36)37)32-28-21-38-11-8-30(28)43(39-32)23-27(44)22-41-14-16-42(17-15-41)26-4-2-1-3-5-26/h1-7,20,25,27,38,44H,8-19,21-23H2/t27-/m0/s1
InChIKeyPXEIQFPERFBJNP-MHZLTWQESA-N
MW646.80 g/mol
LogP4.92
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-phenylpiperazin-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-phenylpiperazin-1-yl)propan-2-ol (PubChem CID 69078508) has the molecular formula C33H42F4N6OS and a molecular weight of 646.80 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-phenylpiperazin-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-phenylpiperazin-1-yl)propan-2-ol
PubChem CID69078508
Molecular FormulaC33H42F4N6OS
Molecular Weight646.80 g/mol
Exact Mass646.31
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-phenylpiperazin-1-yl)propan-2-ol
SMILESO[C@@H](CN1CCN(c2ccccc2)CC1)Cn1nc(-c2ccc(C(F)(F)F)c(SCCN3CCC(F)CC3)c2)c2c1CCNC2
InChIInChI=1S/C33H42F4N6OS/c34-25-9-12-40(13-10-25)18-19-45-31-20-24(6-7-29(31)33(35,36)37)32-28-21-38-11-8-30(28)43(39-32)23-27(44)22-41-14-16-42(17-15-41)26-4-2-1-3-5-26/h1-7,20,25,27,38,44H,8-19,21-23H2/t27-/m0/s1
InChIKeyPXEIQFPERFBJNP-MHZLTWQESA-N
XLogP4.92
TPSA59.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.80
LogP ≤ 54.92
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-phenylpiperazin-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-phenylpiperazin-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-phenylpiperazin-1-yl)propan-2-ol (CID 69078508) 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-phenylpiperazin-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-phenylpiperazin-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-phenylpiperazin-1-yl)propan-2-ol is O[C@@H](CN1CCN(c2ccccc2)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-phenylpiperazin-1-yl)propan-2-ol?
The InChIKey is PXEIQFPERFBJNP-MHZLTWQESA-N. The full InChI is InChI=1S/C33H42F4N6OS/c34-25-9-12-40(13-10-25)18-19-45-31-20-24(6-7-29(31)33(35,36)37)32-28-21-38-11-8-30(28)43(39-32)23-27(44)22-41-14-16-42(17-15-41)26-4-2-1-3-5-26/h1-7,20,25,27,38,44H,8-19,21-23H2/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-phenylpiperazin-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-phenylpiperazin-1-yl)propan-2-ol has a molecular weight of 646.80 g/mol, XLogP of 4.92, 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-phenylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 69078508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).