2,2,2-trifluoro-1-[2-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethanone

C35H45F7N6O3S — CID 87683293

IUPAC2,2,2-trifluoro-1-[2-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethanone
SMILESO=C(C1CCCN1C(=O)C(F)(F)F)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2CC(O)CN2CCCCC2)C1
InChIInChI=1S/C35H45F7N6O3S/c36-24-8-14-44(15-9-24)17-18-52-30-19-23(6-7-27(30)34(37,38)39)31-26-22-46(32(50)29-5-4-13-47(29)33(51)35(40,41)42)16-10-28(26)48(43-31)21-25(49)20-45-11-2-1-3-12-45/h6-7,19,24-25,29,49H,1-5,8-18,20-22H2
InChIKeyGBVUTKYXZHTNQU-UHFFFAOYSA-N
MW762.84 g/mol
LogP5.38
Rot. Bonds10

About 2,2,2-trifluoro-1-[2-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethanone

2,2,2-trifluoro-1-[2-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethanone (PubChem CID 87683293) has the molecular formula C35H45F7N6O3S and a molecular weight of 762.84 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethanone
PubChem CID87683293
Molecular FormulaC35H45F7N6O3S
Molecular Weight762.84 g/mol
Exact Mass762.32
IUPAC Name2,2,2-trifluoro-1-[2-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethanone
SMILESO=C(C1CCCN1C(=O)C(F)(F)F)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2CC(O)CN2CCCCC2)C1
InChIInChI=1S/C35H45F7N6O3S/c36-24-8-14-44(15-9-24)17-18-52-30-19-23(6-7-27(30)34(37,38)39)31-26-22-46(32(50)29-5-4-13-47(29)33(51)35(40,41)42)16-10-28(26)48(43-31)21-25(49)20-45-11-2-1-3-12-45/h6-7,19,24-25,29,49H,1-5,8-18,20-22H2
InChIKeyGBVUTKYXZHTNQU-UHFFFAOYSA-N
XLogP5.38
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.84
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2,2,2-trifluoro-1-[2-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[2-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethanone (CID 87683293) is 2,2,2-trifluoro-1-[2-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[2-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethanone is O=C(C1CCCN1C(=O)C(F)(F)F)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2CC(O)CN2CCCCC2)C1.
What is the InChIKey of 2,2,2-trifluoro-1-[2-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethanone?
The InChIKey is GBVUTKYXZHTNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F7N6O3S/c36-24-8-14-44(15-9-24)17-18-52-30-19-23(6-7-27(30)34(37,38)39)31-26-22-46(32(50)29-5-4-13-47(29)33(51)35(40,41)42)16-10-28(26)48(43-31)21-25(49)20-45-11-2-1-3-12-45/h6-7,19,24-25,29,49H,1-5,8-18,20-22H2.
What are the key properties of 2,2,2-trifluoro-1-[2-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethanone?
2,2,2-trifluoro-1-[2-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethanone has a molecular weight of 762.84 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 87683293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).