4-fluoro-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

C35H42F4N6O5S2 — CID 25102981

IUPAC4-fluoro-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
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCNC(=O)c4ccc(F)cc4)c3)nn2CC(O)CN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C35H42F4N6O5S2/c1-52(49,50)43-17-12-30-28(22-43)33(41-45(30)21-27(46)20-42-15-10-26(11-16-42)44-14-2-3-32(44)47)24-6-9-29(35(37,38)39)31(19-24)51-18-13-40-34(48)23-4-7-25(36)8-5-23/h4-9,19,26-27,46H,2-3,10-18,20-22H2,1H3,(H,40,48)
InChIKeyXZGWHUZRUSFALV-UHFFFAOYSA-N
MW766.88 g/mol
LogP4.00
Rot. Bonds12

About 4-fluoro-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

4-fluoro-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 25102981) has the molecular formula C35H42F4N6O5S2 and a molecular weight of 766.88 g/mol. Its IUPAC name is 4-fluoro-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 Name4-fluoro-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 CID25102981
Molecular FormulaC35H42F4N6O5S2
Molecular Weight766.88 g/mol
Exact Mass766.26
IUPAC Name4-fluoro-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
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCNC(=O)c4ccc(F)cc4)c3)nn2CC(O)CN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C35H42F4N6O5S2/c1-52(49,50)43-17-12-30-28(22-43)33(41-45(30)21-27(46)20-42-15-10-26(11-16-42)44-14-2-3-32(44)47)24-6-9-29(35(37,38)39)31(19-24)51-18-13-40-34(48)23-4-7-25(36)8-5-23/h4-9,19,26-27,46H,2-3,10-18,20-22H2,1H3,(H,40,48)
InChIKeyXZGWHUZRUSFALV-UHFFFAOYSA-N
XLogP4.00
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.88
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-fluoro-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 4-fluoro-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 4-fluoro-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 25102981) is 4-fluoro-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 4-fluoro-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 4-fluoro-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)c4ccc(F)cc4)c3)nn2CC(O)CN2CCC(N3CCCC3=O)CC2)C1.
What is the InChIKey of 4-fluoro-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 XZGWHUZRUSFALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F4N6O5S2/c1-52(49,50)43-17-12-30-28(22-43)33(41-45(30)21-27(46)20-42-15-10-26(11-16-42)44-14-2-3-32(44)47)24-6-9-29(35(37,38)39)31(19-24)51-18-13-40-34(48)23-4-7-25(36)8-5-23/h4-9,19,26-27,46H,2-3,10-18,20-22H2,1H3,(H,40,48).
What are the key properties of 4-fluoro-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?
4-fluoro-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 766.88 g/mol, XLogP of 4.00, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-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 25102981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).