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

C28H28F3N7O4S — CID 163397616

IUPACN-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-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)NC4CN(c5ccc(C#N)c(C(F)(F)F)c5)C4)ccc3OCC)nn12
InChIInChI=1S/C28H28F3N7O4S/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/h7-12,18,36H,4-6,14-15H2,1-3H3,(H,34,35,39)
InChIKeyXMOPNOOUPSDVBG-UHFFFAOYSA-N
MW615.64 g/mol
LogP3.80
Rot. Bonds9

About N-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-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]azetidin-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 163397616) has the molecular formula C28H28F3N7O4S and a molecular weight of 615.64 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-3H-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-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
PubChem CID163397616
Molecular FormulaC28H28F3N7O4S
Molecular Weight615.64 g/mol
Exact Mass615.19
IUPAC NameN-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-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)NC4CN(c5ccc(C#N)c(C(F)(F)F)c5)C4)ccc3OCC)nn12
InChIInChI=1S/C28H28F3N7O4S/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/h7-12,18,36H,4-6,14-15H2,1-3H3,(H,34,35,39)
InChIKeyXMOPNOOUPSDVBG-UHFFFAOYSA-N
XLogP3.80
TPSA145.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.64
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-3H-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-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (CID 163397616) is N-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-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]azetidin-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]azetidin-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)NC4CN(c5ccc(C#N)c(C(F)(F)F)c5)C4)ccc3OCC)nn12.
What is the InChIKey of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]azetidin-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 XMOPNOOUPSDVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O4S/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/h7-12,18,36H,4-6,14-15H2,1-3H3,(H,34,35,39).
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-3H-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-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide has a molecular weight of 615.64 g/mol, XLogP of 3.80, 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]azetidin-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 163397616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).