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

C29H28F3N7O5S — CID 164798287

IUPAC4-ethoxy-N-[1-[4-isocyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
SMILES[C-]#[N+]c1ccc(N2CCC(NS(=O)(=O)c3ccc(OCC)c(-c4nn5c(CCC)nc(C)c5c(=O)[nH]4)c3)C2=O)cc1C(F)(F)F
InChIInChI=1S/C29H28F3N7O5S/c1-5-7-24-34-16(3)25-27(40)35-26(36-39(24)25)19-15-18(9-11-23(19)44-6-2)45(42,43)37-22-12-13-38(28(22)41)17-8-10-21(33-4)20(14-17)29(30,31)32/h8-11,14-15,22,37H,5-7,12-13H2,1-3H3,(H,35,36,40)
InChIKeyNRZJMVYYRLHGBE-UHFFFAOYSA-N
MW643.65 g/mol
LogP4.40
Rot. Bonds9

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

4-ethoxy-N-[1-[4-isocyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (PubChem CID 164798287) has the molecular formula C29H28F3N7O5S and a molecular weight of 643.65 g/mol. Its IUPAC name is 4-ethoxy-N-[1-[4-isocyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[1-[4-isocyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
PubChem CID164798287
Molecular FormulaC29H28F3N7O5S
Molecular Weight643.65 g/mol
Exact Mass643.18
IUPAC Name4-ethoxy-N-[1-[4-isocyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
SMILES[C-]#[N+]c1ccc(N2CCC(NS(=O)(=O)c3ccc(OCC)c(-c4nn5c(CCC)nc(C)c5c(=O)[nH]4)c3)C2=O)cc1C(F)(F)F
InChIInChI=1S/C29H28F3N7O5S/c1-5-7-24-34-16(3)25-27(40)35-26(36-39(24)25)19-15-18(9-11-23(19)44-6-2)45(42,43)37-22-12-13-38(28(22)41)17-8-10-21(33-4)20(14-17)29(30,31)32/h8-11,14-15,22,37H,5-7,12-13H2,1-3H3,(H,35,36,40)
InChIKeyNRZJMVYYRLHGBE-UHFFFAOYSA-N
XLogP4.40
TPSA143.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.65
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Vardenafil
CID 135400189
Vardenafil Hydrochloride
CID 135438569
Vardenafil Hydrochloride Trihydrate
CID 135413545
7-Cyclopentyl-2-[2-ethoxy-5-(4-methyl-piperazine-1-sulfonyl)-phenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135456038
7-Cyclopentyl-2-{2-ethoxy-5-[4-(2-hydroxy-ethyl)-piperazine-1-sulfonyl]-phenyl}-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135467948
N-Desmethylvardenafil
CID 135544141
Vardenafil Dihydrochloride
CID 135414253
2-[2-ethoxy-5-[(1-imino-1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 162658107
2-{2-Ethoxy-5-[4-(2-hydroxy-ethyl)-piperazine-1-sulfonyl]-phenyl}-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135484025
Hydroxyvardenafil
CID 135487732
7-Cyclopentyl-2-[2-ethoxy-5-(4-methyl-piperazine-1-sulfonyl)-phenyl]-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135489408
2-[2-Ethoxy-5-(4-methyl-piperazine-1-sulfonyl)-phenyl]-5-ethyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135544159

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[1-[4-isocyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[1-[4-isocyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (CID 164798287) is 4-ethoxy-N-[1-[4-isocyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-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 4-ethoxy-N-[1-[4-isocyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[1-[4-isocyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is [C-]#[N+]c1ccc(N2CCC(NS(=O)(=O)c3ccc(OCC)c(-c4nn5c(CCC)nc(C)c5c(=O)[nH]4)c3)C2=O)cc1C(F)(F)F.
What is the InChIKey of 4-ethoxy-N-[1-[4-isocyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The InChIKey is NRZJMVYYRLHGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O5S/c1-5-7-24-34-16(3)25-27(40)35-26(36-39(24)25)19-15-18(9-11-23(19)44-6-2)45(42,43)37-22-12-13-38(28(22)41)17-8-10-21(33-4)20(14-17)29(30,31)32/h8-11,14-15,22,37H,5-7,12-13H2,1-3H3,(H,35,36,40).
What are the key properties of 4-ethoxy-N-[1-[4-isocyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
4-ethoxy-N-[1-[4-isocyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-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 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[1-[4-isocyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 164798287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).