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]-2-hydroxyethanone

C30H41F4N5O3S — CID 46884388

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]-2-hydroxyethanone
SMILESO=C(CO)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)CN2CCCCC2)C1
InChIInChI=1S/C30H41F4N5O3S/c31-22-6-11-36(12-7-22)14-15-43-27-16-21(4-5-25(27)30(32,33)34)29-24-19-38(28(42)20-40)13-8-26(24)39(35-29)18-23(41)17-37-9-2-1-3-10-37/h4-5,16,22-23,40-41H,1-3,6-15,17-20H2/t23-/m0/s1
InChIKeyQFMAXTIVGRIBEI-QHCPKHFHSA-N
MW627.75 g/mol
LogP3.82
Rot. Bonds10

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]-2-hydroxyethanone

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]-2-hydroxyethanone (PubChem CID 46884388) has the molecular formula C30H41F4N5O3S and a molecular weight of 627.75 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]-2-hydroxyethanone.

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]-2-hydroxyethanone
PubChem CID46884388
Molecular FormulaC30H41F4N5O3S
Molecular Weight627.75 g/mol
Exact Mass627.29
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]-2-hydroxyethanone
SMILESO=C(CO)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)CN2CCCCC2)C1
InChIInChI=1S/C30H41F4N5O3S/c31-22-6-11-36(12-7-22)14-15-43-27-16-21(4-5-25(27)30(32,33)34)29-24-19-38(28(42)20-40)13-8-26(24)39(35-29)18-23(41)17-37-9-2-1-3-10-37/h4-5,16,22-23,40-41H,1-3,6-15,17-20H2/t23-/m0/s1
InChIKeyQFMAXTIVGRIBEI-QHCPKHFHSA-N
XLogP3.82
TPSA85.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.75
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]-2-hydroxyethanone with MolForge

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Related Compounds

CID 69079589
CID 69079589
CID 25102865
CID 25102865
CID 25103706
CID 25103706
CID 25103831
CID 25103831
CID 25104074
CID 25104074
CID 25104315
CID 25104315
CID 25104316
CID 25104316
CID 25104435
CID 25104435
CID 25104658
CID 25104658
CID 45139235
CID 45139235
CID 46830170
CID 46830170
CID 46830193
CID 46830193

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]-2-hydroxyethanone?
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]-2-hydroxyethanone (CID 46884388) 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]-2-hydroxyethanone.
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]-2-hydroxyethanone?
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]-2-hydroxyethanone is O=C(CO)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]-2-hydroxyethanone?
The InChIKey is QFMAXTIVGRIBEI-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H41F4N5O3S/c31-22-6-11-36(12-7-22)14-15-43-27-16-21(4-5-25(27)30(32,33)34)29-24-19-38(28(42)20-40)13-8-26(24)39(35-29)18-23(41)17-37-9-2-1-3-10-37/h4-5,16,22-23,40-41H,1-3,6-15,17-20H2/t23-/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]-2-hydroxyethanone?
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]-2-hydroxyethanone has a molecular weight of 627.75 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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]-2-hydroxyethanone is sourced from PubChem (CID 46884388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).