2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone

C33H41F3N6O5S2 — CID 46884492

IUPAC2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CC[C@H](O)C4)c3)nn2CC(O)CN2CCC(c3ccccn3)CC2)C1
InChIInChI=1S/C33H41F3N6O5S2/c1-49(46,47)41-15-10-29-26(20-41)32(38-42(29)19-25(44)17-39-12-7-22(8-13-39)28-4-2-3-11-37-28)23-5-6-27(33(34,35)36)30(16-23)48-21-31(45)40-14-9-24(43)18-40/h2-6,11,16,22,24-25,43-44H,7-10,12-15,17-21H2,1H3/t24-,25?/m0/s1
InChIKeyOYXMEFKTEQQIOT-SKCDSABHSA-N
MW722.86 g/mol
LogP3.21
Rot. Bonds10

About 2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone

2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 46884492) has the molecular formula C33H41F3N6O5S2 and a molecular weight of 722.86 g/mol. Its IUPAC name is 2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
PubChem CID46884492
Molecular FormulaC33H41F3N6O5S2
Molecular Weight722.86 g/mol
Exact Mass722.25
IUPAC Name2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CC[C@H](O)C4)c3)nn2CC(O)CN2CCC(c3ccccn3)CC2)C1
InChIInChI=1S/C33H41F3N6O5S2/c1-49(46,47)41-15-10-29-26(20-41)32(38-42(29)19-25(44)17-39-12-7-22(8-13-39)28-4-2-3-11-37-28)23-5-6-27(33(34,35)36)30(16-23)48-21-31(45)40-14-9-24(43)18-40/h2-6,11,16,22,24-25,43-44H,7-10,12-15,17-21H2,1H3/t24-,25?/m0/s1
InChIKeyOYXMEFKTEQQIOT-SKCDSABHSA-N
XLogP3.21
TPSA132.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.86
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone (CID 46884492) is 2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CC[C@H](O)C4)c3)nn2CC(O)CN2CCC(c3ccccn3)CC2)C1.
What is the InChIKey of 2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is OYXMEFKTEQQIOT-SKCDSABHSA-N. The full InChI is InChI=1S/C33H41F3N6O5S2/c1-49(46,47)41-15-10-29-26(20-41)32(38-42(29)19-25(44)17-39-12-7-22(8-13-39)28-4-2-3-11-37-28)23-5-6-27(33(34,35)36)30(16-23)48-21-31(45)40-14-9-24(43)18-40/h2-6,11,16,22,24-25,43-44H,7-10,12-15,17-21H2,1H3/t24-,25?/m0/s1.
What are the key properties of 2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone?
2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 722.86 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[2-hydroxy-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 46884492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).