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

C29H30F3N7O5S — CID 169489753

IUPACN-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
SMILESCCCc1nc(C)c2n1NC(c1cc(S(=O)(=O)NC3CCN(c4ccc(C#N)c(C(F)(F)F)c4)C3=O)ccc1OCC)NC2=O
InChIInChI=1S/C29H30F3N7O5S/c1-4-6-24-34-16(3)25-27(40)35-26(36-39(24)25)20-14-19(9-10-23(20)44-5-2)45(42,43)37-22-11-12-38(28(22)41)18-8-7-17(15-33)21(13-18)29(30,31)32/h7-10,13-14,22,26,36-37H,4-6,11-12H2,1-3H3,(H,35,40)
InChIKeyAUHBKXLIOZQSEZ-UHFFFAOYSA-N
MW645.66 g/mol
LogP3.50
Rot. Bonds9

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

N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (PubChem CID 169489753) has the molecular formula C29H30F3N7O5S and a molecular weight of 645.66 g/mol. Its IUPAC name is N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
PubChem CID169489753
Molecular FormulaC29H30F3N7O5S
Molecular Weight645.66 g/mol
Exact Mass645.20
IUPAC NameN-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
SMILESCCCc1nc(C)c2n1NC(c1cc(S(=O)(=O)NC3CCN(c4ccc(C#N)c(C(F)(F)F)c4)C3=O)ccc1OCC)NC2=O
InChIInChI=1S/C29H30F3N7O5S/c1-4-6-24-34-16(3)25-27(40)35-26(36-39(24)25)20-14-19(9-10-23(20)44-5-2)45(42,43)37-22-11-12-38(28(22)41)18-8-7-17(15-33)21(13-18)29(30,31)32/h7-10,13-14,22,26,36-37H,4-6,11-12H2,1-3H3,(H,35,40)
InChIKeyAUHBKXLIOZQSEZ-UHFFFAOYSA-N
XLogP3.50
TPSA158.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.66
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The IUPAC name of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (CID 169489753) is N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The canonical SMILES for N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is CCCc1nc(C)c2n1NC(c1cc(S(=O)(=O)NC3CCN(c4ccc(C#N)c(C(F)(F)F)c4)C3=O)ccc1OCC)NC2=O.
What is the InChIKey of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The InChIKey is AUHBKXLIOZQSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7O5S/c1-4-6-24-34-16(3)25-27(40)35-26(36-39(24)25)20-14-19(9-10-23(20)44-5-2)45(42,43)37-22-11-12-38(28(22)41)18-8-7-17(15-33)21(13-18)29(30,31)32/h7-10,13-14,22,26,36-37H,4-6,11-12H2,1-3H3,(H,35,40).
What are the key properties of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide has a molecular weight of 645.66 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 169489753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).