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-pyrrolidin-1-ylethanone

C33H41F3N6O4S2 — CID 46884495

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-pyrrolidin-1-ylethanone
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCCC4)c3)nn2CC(O)CN2CCC(c3ccccn3)CC2)C1
InChIInChI=1S/C33H41F3N6O4S2/c1-48(45,46)41-17-11-29-26(21-41)32(24-7-8-27(33(34,35)36)30(18-24)47-22-31(44)40-13-4-5-14-40)38-42(29)20-25(43)19-39-15-9-23(10-16-39)28-6-2-3-12-37-28/h2-3,6-8,12,18,23,25,43H,4-5,9-11,13-17,19-22H2,1H3
InChIKeyUPUOSGCRLVBNGG-UHFFFAOYSA-N
MW706.86 g/mol
LogP4.24
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-pyrrolidin-1-ylethanone

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-pyrrolidin-1-ylethanone (PubChem CID 46884495) has the molecular formula C33H41F3N6O4S2 and a molecular weight of 706.86 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-pyrrolidin-1-ylethanone.

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-pyrrolidin-1-ylethanone
PubChem CID46884495
Molecular FormulaC33H41F3N6O4S2
Molecular Weight706.86 g/mol
Exact Mass706.26
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-pyrrolidin-1-ylethanone
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCCC4)c3)nn2CC(O)CN2CCC(c3ccccn3)CC2)C1
InChIInChI=1S/C33H41F3N6O4S2/c1-48(45,46)41-17-11-29-26(21-41)32(24-7-8-27(33(34,35)36)30(18-24)47-22-31(44)40-13-4-5-14-40)38-42(29)20-25(43)19-39-15-9-23(10-16-39)28-6-2-3-12-37-28/h2-3,6-8,12,18,23,25,43H,4-5,9-11,13-17,19-22H2,1H3
InChIKeyUPUOSGCRLVBNGG-UHFFFAOYSA-N
XLogP4.24
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.86
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-pyrrolidin-1-ylethanone 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-pyrrolidin-1-ylethanone?
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-pyrrolidin-1-ylethanone (CID 46884495) 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-pyrrolidin-1-ylethanone.
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-pyrrolidin-1-ylethanone?
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-pyrrolidin-1-ylethanone is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCCC4)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-pyrrolidin-1-ylethanone?
The InChIKey is UPUOSGCRLVBNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N6O4S2/c1-48(45,46)41-17-11-29-26(21-41)32(24-7-8-27(33(34,35)36)30(18-24)47-22-31(44)40-13-4-5-14-40)38-42(29)20-25(43)19-39-15-9-23(10-16-39)28-6-2-3-12-37-28/h2-3,6-8,12,18,23,25,43H,4-5,9-11,13-17,19-22H2,1H3.
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-pyrrolidin-1-ylethanone?
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-pyrrolidin-1-ylethanone has a molecular weight of 706.86 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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-pyrrolidin-1-ylethanone is sourced from PubChem (CID 46884495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).