2-[5-[5-acetyl-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone

C36H44F3N5O5S — CID 46884507

IUPAC2-[5-[5-acetyl-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone
SMILESCOc1ccccc1C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)c3c2CCN(C(C)=O)C3)CC1
InChIInChI=1S/C36H44F3N5O5S/c1-24(45)43-14-11-31-29(22-43)35(26-7-8-30(36(37,38)39)33(19-26)50-23-34(47)42-15-17-49-18-16-42)40-44(31)21-27(46)20-41-12-9-25(10-13-41)28-5-3-4-6-32(28)48-2/h3-8,19,25,27,46H,9-18,20-23H2,1-2H3
InChIKeyCWGVZYZWFMYXPV-UHFFFAOYSA-N
MW715.84 g/mol
LogP4.67
Rot. Bonds10

About 2-[5-[5-acetyl-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone

2-[5-[5-acetyl-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone (PubChem CID 46884507) has the molecular formula C36H44F3N5O5S and a molecular weight of 715.84 g/mol. Its IUPAC name is 2-[5-[5-acetyl-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[5-[5-acetyl-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone
PubChem CID46884507
Molecular FormulaC36H44F3N5O5S
Molecular Weight715.84 g/mol
Exact Mass715.30
IUPAC Name2-[5-[5-acetyl-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone
SMILESCOc1ccccc1C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)c3c2CCN(C(C)=O)C3)CC1
InChIInChI=1S/C36H44F3N5O5S/c1-24(45)43-14-11-31-29(22-43)35(26-7-8-30(36(37,38)39)33(19-26)50-23-34(47)42-15-17-49-18-16-42)40-44(31)21-27(46)20-41-12-9-25(10-13-41)28-5-3-4-6-32(28)48-2/h3-8,19,25,27,46H,9-18,20-23H2,1-2H3
InChIKeyCWGVZYZWFMYXPV-UHFFFAOYSA-N
XLogP4.67
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.84
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[5-[5-acetyl-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone with MolForge

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Related Compounds

4-(1-(3-(5-(methylsulfonyl)-3-(3-(2-(piperidin-1-yl)ethylthio)-4-(trifluoromethyl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)propyl)piperidin-4-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 25103833
rac-2-(5-(1-(2-hydroxy-3-(4-(2-methoxyphenyl)piperidin-1-yl)propyl)-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)-2-(trifluoromethyl)phenylthio)-1-morpholinoethanone
CID 46830241
4-(3-(5-(methylsulfonyl)-3-(3-(2-phenoxyethylthio)-4-(trifluoromethyl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)propyl)morpholine
CID 46884274
1-(1-(3-(5-(methylsulfonyl)-3-(3-(2-phenoxyethylthio)-4-(trifluoromethyl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)propyl)piperidin-4-yl)pyrrolidin-2-one
CID 46884275
rac-4-(1-(2-hydroxy-3-(5-(methylsulfonyl)-3-(3-(2-morpholino-2-oxoethylthio)-4-(trifluoromethyl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)propyl)piperidin-4-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 46884499
rac-2-(5-(1-(2-hydroxy-3-(4-(2-methoxyphenyl)piperidin-1-yl)propyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)-2-(trifluoromethyl)phenylthio)-1-(pyrrolidin-1-yl)ethanone
CID 46884505
rac-2-(5-(1-(2-hydroxy-3-(4-(2-methoxyphenyl)piperidin-1-yl)propyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)-2-(trifluoromethyl)phenylthio)-1-morpholinoethanone
CID 46884506
rac-2-hydroxy-1-(1-(2-hydroxy-3-(4-(2-methoxyphenyl)piperidin-1-yl)propyl)-3-(3-(2-morpholino-2-oxoethylthio)-4-(trifluoromethyl)phenyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone
CID 46884508
(2R)-1-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(2-methoxyphenyl)piperidin-1-yl]propan-2-ol
CID 69078432
(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-(4-methoxyphenyl)piperidin-1-yl]propan-2-ol
CID 69078654
(2S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-[3-[3-[2-(4-fluoropiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propan-2-ol
CID 69078678
(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-(2-methoxyphenyl)piperidin-1-yl]propan-2-ol
CID 69080148

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-acetyl-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone?
The IUPAC name of 2-[5-[5-acetyl-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone (CID 46884507) is 2-[5-[5-acetyl-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[5-[5-acetyl-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[5-[5-acetyl-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone is COc1ccccc1C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)c3c2CCN(C(C)=O)C3)CC1.
What is the InChIKey of 2-[5-[5-acetyl-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone?
The InChIKey is CWGVZYZWFMYXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F3N5O5S/c1-24(45)43-14-11-31-29(22-43)35(26-7-8-30(36(37,38)39)33(19-26)50-23-34(47)42-15-17-49-18-16-42)40-44(31)21-27(46)20-41-12-9-25(10-13-41)28-5-3-4-6-32(28)48-2/h3-8,19,25,27,46H,9-18,20-23H2,1-2H3.
What are the key properties of 2-[5-[5-acetyl-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone?
2-[5-[5-acetyl-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone has a molecular weight of 715.84 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-acetyl-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone is sourced from PubChem (CID 46884507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).