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

C30H41F4N5O2S — CID 46884386

IUPAC1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)CN2CCCCC2)C1
InChIInChI=1S/C30H41F4N5O2S/c1-21(40)38-14-9-27-25(20-38)29(35-39(27)19-24(41)18-37-10-3-2-4-11-37)22-5-6-26(30(32,33)34)28(17-22)42-16-15-36-12-7-23(31)8-13-36/h5-6,17,23-24,41H,2-4,7-16,18-20H2,1H3/t24-/m0/s1
InChIKeySANOPUNPVBKWLA-DEOSSOPVSA-N
MW611.75 g/mol
LogP4.85
Rot. Bonds9

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

1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 46884386) has the molecular formula C30H41F4N5O2S and a molecular weight of 611.75 g/mol. Its IUPAC name is 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID46884386
Molecular FormulaC30H41F4N5O2S
Molecular Weight611.75 g/mol
Exact Mass611.29
IUPAC Name1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)CN2CCCCC2)C1
InChIInChI=1S/C30H41F4N5O2S/c1-21(40)38-14-9-27-25(20-38)29(35-39(27)19-24(41)18-37-10-3-2-4-11-37)22-5-6-26(30(32,33)34)28(17-22)42-16-15-36-12-7-23(31)8-13-36/h5-6,17,23-24,41H,2-4,7-16,18-20H2,1H3/t24-/m0/s1
InChIKeySANOPUNPVBKWLA-DEOSSOPVSA-N
XLogP4.85
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.75
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 46884386) is 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)CN2CCCCC2)C1.
What is the InChIKey of 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is SANOPUNPVBKWLA-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H41F4N5O2S/c1-21(40)38-14-9-27-25(20-38)29(35-39(27)19-24(41)18-37-10-3-2-4-11-37)22-5-6-26(30(32,33)34)28(17-22)42-16-15-36-12-7-23(31)8-13-36/h5-6,17,23-24,41H,2-4,7-16,18-20H2,1H3/t24-/m0/s1.
What are the key properties of 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 611.75 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 46884386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).