3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide;methane

C29H34F3N5O5S — CID 161053075

IUPAC3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide;methane
SMILESC.CCOc1ccc(S(=O)(=O)NCC(O)c2cccc(C(F)(F)F)c2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C28H30F3N5O5S.CH4/c1-3-41-23-12-11-20(42(39,40)32-15-22(37)18-9-6-10-19(13-18)28(29,30)31)14-21(23)25-34-27(38)24-16(2)33-26(36(24)35-25)17-7-4-5-8-17;/h6,9-14,17,22,32,37H,3-5,7-8,15H2,1-2H3,(H,34,35,38);1H4
InChIKeyUCJWAQSVCNLUSL-UHFFFAOYSA-N
MW621.68 g/mol
LogP5.12
Rot. Bonds9

About 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide;methane

3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide;methane (PubChem CID 161053075) has the molecular formula C29H34F3N5O5S and a molecular weight of 621.68 g/mol. Its IUPAC name is 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide;methane.

Molecular Properties

Compound Name3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide;methane
PubChem CID161053075
Molecular FormulaC29H34F3N5O5S
Molecular Weight621.68 g/mol
Exact Mass621.22
IUPAC Name3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide;methane
SMILESC.CCOc1ccc(S(=O)(=O)NCC(O)c2cccc(C(F)(F)F)c2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C28H30F3N5O5S.CH4/c1-3-41-23-12-11-20(42(39,40)32-15-22(37)18-9-6-10-19(13-18)28(29,30)31)14-21(23)25-34-27(38)24-16(2)33-26(36(24)35-25)17-7-4-5-8-17;/h6,9-14,17,22,32,37H,3-5,7-8,15H2,1-2H3,(H,34,35,38);1H4
InChIKeyUCJWAQSVCNLUSL-UHFFFAOYSA-N
XLogP5.12
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.68
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide;methane?
The IUPAC name of 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide;methane (CID 161053075) is 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide;methane.
What is the SMILES notation for 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide;methane?
The canonical SMILES for 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide;methane is C.CCOc1ccc(S(=O)(=O)NCC(O)c2cccc(C(F)(F)F)c2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1.
What is the InChIKey of 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide;methane?
The InChIKey is UCJWAQSVCNLUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O5S.CH4/c1-3-41-23-12-11-20(42(39,40)32-15-22(37)18-9-6-10-19(13-18)28(29,30)31)14-21(23)25-34-27(38)24-16(2)33-26(36(24)35-25)17-7-4-5-8-17;/h6,9-14,17,22,32,37H,3-5,7-8,15H2,1-2H3,(H,34,35,38);1H4.
What are the key properties of 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide;methane?
3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide;methane has a molecular weight of 621.68 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide;methane is sourced from PubChem (CID 161053075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).