N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide

C29H28F3N7O5S — CID 164798225

IUPACN-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CC(=O)N(c5ccc(C#N)c(C(F)(F)F)c5)C4)ccc3OCC)nn12
InChIInChI=1S/C29H28F3N7O5S/c1-4-6-24-34-16(3)26-28(41)35-27(36-39(24)26)21-13-20(9-10-23(21)44-5-2)45(42,43)37-18-11-25(40)38(15-18)19-8-7-17(14-33)22(12-19)29(30,31)32/h7-10,12-13,18,37H,4-6,11,15H2,1-3H3,(H,35,36,41)
InChIKeyXBIBUHLSVIBHCB-UHFFFAOYSA-N
MW643.65 g/mol
LogP3.72
Rot. Bonds9

About N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide

N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (PubChem CID 164798225) has the molecular formula C29H28F3N7O5S and a molecular weight of 643.65 g/mol. Its IUPAC name is N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
PubChem CID164798225
Molecular FormulaC29H28F3N7O5S
Molecular Weight643.65 g/mol
Exact Mass643.18
IUPAC NameN-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CC(=O)N(c5ccc(C#N)c(C(F)(F)F)c5)C4)ccc3OCC)nn12
InChIInChI=1S/C29H28F3N7O5S/c1-4-6-24-34-16(3)26-28(41)35-27(36-39(24)26)21-13-20(9-10-23(21)44-5-2)45(42,43)37-18-11-25(40)38(15-18)19-8-7-17(14-33)22(12-19)29(30,31)32/h7-10,12-13,18,37H,4-6,11,15H2,1-3H3,(H,35,36,41)
InChIKeyXBIBUHLSVIBHCB-UHFFFAOYSA-N
XLogP3.72
TPSA162.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.65
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The IUPAC name of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (CID 164798225) is N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The canonical SMILES for N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CC(=O)N(c5ccc(C#N)c(C(F)(F)F)c5)C4)ccc3OCC)nn12.
What is the InChIKey of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The InChIKey is XBIBUHLSVIBHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O5S/c1-4-6-24-34-16(3)26-28(41)35-27(36-39(24)26)21-13-20(9-10-23(21)44-5-2)45(42,43)37-18-11-25(40)38(15-18)19-8-7-17(14-33)22(12-19)29(30,31)32/h7-10,12-13,18,37H,4-6,11,15H2,1-3H3,(H,35,36,41).
What are the key properties of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide has a molecular weight of 643.65 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 164798225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).