N-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]benzamide

C35H43F3N6O5S2 — CID 25103218

IUPACN-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]benzamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCNC(=O)c4ccccc4)c3)nn2CC(O)CN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C35H43F3N6O5S2/c1-51(48,49)42-18-13-30-28(23-42)33(40-44(30)22-27(45)21-41-16-11-26(12-17-41)43-15-5-8-32(43)46)25-9-10-29(35(36,37)38)31(20-25)50-19-14-39-34(47)24-6-3-2-4-7-24/h2-4,6-7,9-10,20,26-27,45H,5,8,11-19,21-23H2,1H3,(H,39,47)
InChIKeySIPHIOKFRZKCMU-UHFFFAOYSA-N
MW748.89 g/mol
LogP3.86
Rot. Bonds12

About N-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]benzamide

N-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]benzamide (PubChem CID 25103218) has the molecular formula C35H43F3N6O5S2 and a molecular weight of 748.89 g/mol. Its IUPAC name is N-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]benzamide.

Molecular Properties

Compound NameN-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]benzamide
PubChem CID25103218
Molecular FormulaC35H43F3N6O5S2
Molecular Weight748.89 g/mol
Exact Mass748.27
IUPAC NameN-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]benzamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCNC(=O)c4ccccc4)c3)nn2CC(O)CN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C35H43F3N6O5S2/c1-51(48,49)42-18-13-30-28(23-42)33(40-44(30)22-27(45)21-41-16-11-26(12-17-41)43-15-5-8-32(43)46)25-9-10-29(35(36,37)38)31(20-25)50-19-14-39-34(47)24-6-3-2-4-7-24/h2-4,6-7,9-10,20,26-27,45H,5,8,11-19,21-23H2,1H3,(H,39,47)
InChIKeySIPHIOKFRZKCMU-UHFFFAOYSA-N
XLogP3.86
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500748.89
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]benzamide?
The IUPAC name of N-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]benzamide (CID 25103218) is N-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]benzamide.
What is the SMILES notation for N-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]benzamide?
The canonical SMILES for N-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]benzamide is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCNC(=O)c4ccccc4)c3)nn2CC(O)CN2CCC(N3CCCC3=O)CC2)C1.
What is the InChIKey of N-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]benzamide?
The InChIKey is SIPHIOKFRZKCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3N6O5S2/c1-51(48,49)42-18-13-30-28(23-42)33(40-44(30)22-27(45)21-41-16-11-26(12-17-41)43-15-5-8-32(43)46)25-9-10-29(35(36,37)38)31(20-25)50-19-14-39-34(47)24-6-3-2-4-7-24/h2-4,6-7,9-10,20,26-27,45H,5,8,11-19,21-23H2,1H3,(H,39,47).
What are the key properties of N-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]benzamide?
N-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]benzamide has a molecular weight of 748.89 g/mol, XLogP of 3.86, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[1-[2-hydroxy-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanylethyl]benzamide is sourced from PubChem (CID 25103218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).