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

C36H44F3N5O6S — CID 46884508

IUPAC2-hydroxy-1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCOc1ccccc1C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)c3c2CCN(C(=O)CO)C3)CC1
InChIInChI=1S/C36H44F3N5O6S/c1-49-31-5-3-2-4-27(31)24-8-11-41(12-9-24)19-26(46)20-44-30-10-13-43(33(47)22-45)21-28(30)35(40-44)25-6-7-29(36(37,38)39)32(18-25)51-23-34(48)42-14-16-50-17-15-42/h2-7,18,24,26,45-46H,8-17,19-23H2,1H3
InChIKeyPIVRSNHLVOKPEY-UHFFFAOYSA-N
MW731.84 g/mol
LogP3.65
Rot. Bonds11

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

2-hydroxy-1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 46884508) has the molecular formula C36H44F3N5O6S and a molecular weight of 731.84 g/mol. Its IUPAC name is 2-hydroxy-1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID46884508
Molecular FormulaC36H44F3N5O6S
Molecular Weight731.84 g/mol
Exact Mass731.30
IUPAC Name2-hydroxy-1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCOc1ccccc1C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)c3c2CCN(C(=O)CO)C3)CC1
InChIInChI=1S/C36H44F3N5O6S/c1-49-31-5-3-2-4-27(31)24-8-11-41(12-9-24)19-26(46)20-44-30-10-13-43(33(47)22-45)21-28(30)35(40-44)25-6-7-29(36(37,38)39)32(18-25)51-23-34(48)42-14-16-50-17-15-42/h2-7,18,24,26,45-46H,8-17,19-23H2,1H3
InChIKeyPIVRSNHLVOKPEY-UHFFFAOYSA-N
XLogP3.65
TPSA120.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.84
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-hydroxy-1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone 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-(5-(5-acetyl-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 46884507
(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-hydroxy-1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 46884508) is 2-hydroxy-1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is COc1ccccc1C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCOCC4)c3)c3c2CCN(C(=O)CO)C3)CC1.
What is the InChIKey of 2-hydroxy-1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is PIVRSNHLVOKPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F3N5O6S/c1-49-31-5-3-2-4-27(31)24-8-11-41(12-9-24)19-26(46)20-44-30-10-13-43(33(47)22-45)21-28(30)35(40-44)25-6-7-29(36(37,38)39)32(18-25)51-23-34(48)42-14-16-50-17-15-42/h2-7,18,24,26,45-46H,8-17,19-23H2,1H3.
What are the key properties of 2-hydroxy-1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
2-hydroxy-1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 731.84 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]-3-[3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 46884508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).