(Z)-N-[[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]methyl]-3-phenylprop-2-enamide

C36H43F3N6O5S — CID 68903892

IUPAC(Z)-N-[[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]methyl]-3-phenylprop-2-enamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(CNC(=O)/C=C\c4ccccc4)c3)nn2CC(O)CN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C36H43F3N6O5S/c1-51(49,50)43-19-15-32-30(24-43)35(41-45(32)23-29(46)22-42-17-13-28(14-18-42)44-16-5-8-34(44)48)26-10-11-31(36(37,38)39)27(20-26)21-40-33(47)12-9-25-6-3-2-4-7-25/h2-4,6-7,9-12,20,28-29,46H,5,8,13-19,21-24H2,1H3,(H,40,47)/b12-9-
InChIKeyOFRGBHBCXKWGDS-XFXZXTDPSA-N
MW728.84 g/mol
LogP3.66
Rot. Bonds11

About (Z)-N-[[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]methyl]-3-phenylprop-2-enamide

(Z)-N-[[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]methyl]-3-phenylprop-2-enamide (PubChem CID 68903892) has the molecular formula C36H43F3N6O5S and a molecular weight of 728.84 g/mol. Its IUPAC name is (Z)-N-[[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]methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[[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]methyl]-3-phenylprop-2-enamide
PubChem CID68903892
Molecular FormulaC36H43F3N6O5S
Molecular Weight728.84 g/mol
Exact Mass728.30
IUPAC Name(Z)-N-[[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]methyl]-3-phenylprop-2-enamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(CNC(=O)/C=C\c4ccccc4)c3)nn2CC(O)CN2CCC(N3CCCC3=O)CC2)C1
InChIInChI=1S/C36H43F3N6O5S/c1-51(49,50)43-19-15-32-30(24-43)35(41-45(32)23-29(46)22-42-17-13-28(14-18-42)44-16-5-8-34(44)48)26-10-11-31(36(37,38)39)27(20-26)21-40-33(47)12-9-25-6-3-2-4-7-25/h2-4,6-7,9-12,20,28-29,46H,5,8,13-19,21-24H2,1H3,(H,40,47)/b12-9-
InChIKeyOFRGBHBCXKWGDS-XFXZXTDPSA-N
XLogP3.66
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.84
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-N-[[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]methyl]-3-phenylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[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]methyl]-3-phenylprop-2-enamide?
The IUPAC name of (Z)-N-[[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]methyl]-3-phenylprop-2-enamide (CID 68903892) is (Z)-N-[[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]methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (Z)-N-[[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]methyl]-3-phenylprop-2-enamide?
The canonical SMILES for (Z)-N-[[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]methyl]-3-phenylprop-2-enamide is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(CNC(=O)/C=C\c4ccccc4)c3)nn2CC(O)CN2CCC(N3CCCC3=O)CC2)C1.
What is the InChIKey of (Z)-N-[[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]methyl]-3-phenylprop-2-enamide?
The InChIKey is OFRGBHBCXKWGDS-XFXZXTDPSA-N. The full InChI is InChI=1S/C36H43F3N6O5S/c1-51(49,50)43-19-15-32-30(24-43)35(41-45(32)23-29(46)22-42-17-13-28(14-18-42)44-16-5-8-34(44)48)26-10-11-31(36(37,38)39)27(20-26)21-40-33(47)12-9-25-6-3-2-4-7-25/h2-4,6-7,9-12,20,28-29,46H,5,8,13-19,21-24H2,1H3,(H,40,47)/b12-9-.
What are the key properties of (Z)-N-[[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]methyl]-3-phenylprop-2-enamide?
(Z)-N-[[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]methyl]-3-phenylprop-2-enamide has a molecular weight of 728.84 g/mol, XLogP of 3.66, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[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]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 68903892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).