N-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-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

C28H30F3N7O4S — CID 169489750

IUPACN-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-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)NC3CN(c4ccc(C#N)c(C(F)(F)F)c4)C3)ccc1OCC)NC2=O
InChIInChI=1S/C28H30F3N7O4S/c1-4-6-24-33-16(3)25-27(39)34-26(35-38(24)25)21-12-20(9-10-23(21)42-5-2)43(40,41)36-18-14-37(15-18)19-8-7-17(13-32)22(11-19)28(29,30)31/h7-12,18,26,35-36H,4-6,14-15H2,1-3H3,(H,34,39)
InChIKeyWUCGYDUTTYAUPR-UHFFFAOYSA-N
MW617.65 g/mol
LogP3.59
Rot. Bonds9

About N-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-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]azetidin-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 169489750) has the molecular formula C28H30F3N7O4S and a molecular weight of 617.65 g/mol. Its IUPAC name is N-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-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]azetidin-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 CID169489750
Molecular FormulaC28H30F3N7O4S
Molecular Weight617.65 g/mol
Exact Mass617.20
IUPAC NameN-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-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)NC3CN(c4ccc(C#N)c(C(F)(F)F)c4)C3)ccc1OCC)NC2=O
InChIInChI=1S/C28H30F3N7O4S/c1-4-6-24-33-16(3)25-27(39)34-26(35-38(24)25)21-12-20(9-10-23(21)42-5-2)43(40,41)36-18-14-37(15-18)19-8-7-17(13-32)22(11-19)28(29,30)31/h7-12,18,26,35-36H,4-6,14-15H2,1-3H3,(H,34,39)
InChIKeyWUCGYDUTTYAUPR-UHFFFAOYSA-N
XLogP3.59
TPSA141.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.65
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-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]azetidin-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 169489750) is N-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-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]azetidin-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]azetidin-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)NC3CN(c4ccc(C#N)c(C(F)(F)F)c4)C3)ccc1OCC)NC2=O.
What is the InChIKey of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-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 WUCGYDUTTYAUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O4S/c1-4-6-24-33-16(3)25-27(39)34-26(35-38(24)25)21-12-20(9-10-23(21)42-5-2)43(40,41)36-18-14-37(15-18)19-8-7-17(13-32)22(11-19)28(29,30)31/h7-12,18,26,35-36H,4-6,14-15H2,1-3H3,(H,34,39).
What are the key properties of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-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]azetidin-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 617.65 g/mol, XLogP of 3.59, 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]azetidin-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 169489750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).