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-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol

C32H41F4N7O2S — CID 69080105

IUPAC1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol
SMILESOC(CN1CCC(Oc2ncccn2)CC1)Cn1nc(-c2ccc(C(F)(F)F)c(SCCN3CCC(F)CC3)c2)c2c1CCNC2
InChIInChI=1S/C32H41F4N7O2S/c33-23-5-12-41(13-6-23)16-17-46-29-18-22(2-3-27(29)32(34,35)36)30-26-19-37-11-4-28(26)43(40-30)21-24(44)20-42-14-7-25(8-15-42)45-31-38-9-1-10-39-31/h1-3,9-10,18,23-25,37,44H,4-8,11-17,19-21H2
InChIKeyPLALFYDRYJYHEK-UHFFFAOYSA-N
MW663.79 g/mol
LogP4.43
Rot. Bonds11

About 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-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol

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-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol (PubChem CID 69080105) has the molecular formula C32H41F4N7O2S and a molecular weight of 663.79 g/mol. Its IUPAC name is 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-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol
PubChem CID69080105
Molecular FormulaC32H41F4N7O2S
Molecular Weight663.79 g/mol
Exact Mass663.30
IUPAC Name1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-3-(4-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol
SMILESOC(CN1CCC(Oc2ncccn2)CC1)Cn1nc(-c2ccc(C(F)(F)F)c(SCCN3CCC(F)CC3)c2)c2c1CCNC2
InChIInChI=1S/C32H41F4N7O2S/c33-23-5-12-41(13-6-23)16-17-46-29-18-22(2-3-27(29)32(34,35)36)30-26-19-37-11-4-28(26)43(40-30)21-24(44)20-42-14-7-25(8-15-42)45-31-38-9-1-10-39-31/h1-3,9-10,18,23-25,37,44H,4-8,11-17,19-21H2
InChIKeyPLALFYDRYJYHEK-UHFFFAOYSA-N
XLogP4.43
TPSA91.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.79
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol 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 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-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol?
The IUPAC name of 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-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol (CID 69080105) is 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-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol.
What is the SMILES notation for 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-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol?
The canonical SMILES for 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-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol is OC(CN1CCC(Oc2ncccn2)CC1)Cn1nc(-c2ccc(C(F)(F)F)c(SCCN3CCC(F)CC3)c2)c2c1CCNC2.
What is the InChIKey of 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-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol?
The InChIKey is PLALFYDRYJYHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F4N7O2S/c33-23-5-12-41(13-6-23)16-17-46-29-18-22(2-3-27(29)32(34,35)36)30-26-19-37-11-4-28(26)43(40-30)21-24(44)20-42-14-7-25(8-15-42)45-31-38-9-1-10-39-31/h1-3,9-10,18,23-25,37,44H,4-8,11-17,19-21H2.
What are the key properties of 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-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol?
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-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol has a molecular weight of 663.79 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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-pyrimidin-2-yloxypiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 69080105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).