2-[3,5-dichloro-4-[[4,4-dimethyl-1-(trifluoromethyl)-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C24H17Cl2F3N6O3 — CID 167477317

IUPAC2-[3,5-dichloro-4-[[4,4-dimethyl-1-(trifluoromethyl)-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC1(C)CNC(C(F)(F)F)c2[nH]c3ccc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)cc3c21
InChIInChI=1S/C24H17Cl2F3N6O3/c1-23(2)9-31-20(24(27,28)29)18-17(23)12-7-11(3-4-15(12)32-18)38-19-13(25)5-10(6-14(19)26)35-22(37)33-21(36)16(8-30)34-35/h3-7,20,31-32H,9H2,1-2H3,(H,33,36,37)
InChIKeyDSSVGLXUUFVTJI-UHFFFAOYSA-N
MW565.34 g/mol
LogP4.86
Rot. Bonds3

About 2-[3,5-dichloro-4-[[4,4-dimethyl-1-(trifluoromethyl)-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[[4,4-dimethyl-1-(trifluoromethyl)-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 167477317) has the molecular formula C24H17Cl2F3N6O3 and a molecular weight of 565.34 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[4,4-dimethyl-1-(trifluoromethyl)-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[4,4-dimethyl-1-(trifluoromethyl)-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID167477317
Molecular FormulaC24H17Cl2F3N6O3
Molecular Weight565.34 g/mol
Exact Mass564.07
IUPAC Name2-[3,5-dichloro-4-[[4,4-dimethyl-1-(trifluoromethyl)-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC1(C)CNC(C(F)(F)F)c2[nH]c3ccc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)cc3c21
InChIInChI=1S/C24H17Cl2F3N6O3/c1-23(2)9-31-20(24(27,28)29)18-17(23)12-7-11(3-4-15(12)32-18)38-19-13(25)5-10(6-14(19)26)35-22(37)33-21(36)16(8-30)34-35/h3-7,20,31-32H,9H2,1-2H3,(H,33,36,37)
InChIKeyDSSVGLXUUFVTJI-UHFFFAOYSA-N
XLogP4.86
TPSA128.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.34
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3,5-dichloro-4-[[4,4-dimethyl-1-(trifluoromethyl)-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[4,4-dimethyl-1-(trifluoromethyl)-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[[4,4-dimethyl-1-(trifluoromethyl)-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 167477317) is 2-[3,5-dichloro-4-[[4,4-dimethyl-1-(trifluoromethyl)-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[[4,4-dimethyl-1-(trifluoromethyl)-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[[4,4-dimethyl-1-(trifluoromethyl)-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CC1(C)CNC(C(F)(F)F)c2[nH]c3ccc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)cc3c21.
What is the InChIKey of 2-[3,5-dichloro-4-[[4,4-dimethyl-1-(trifluoromethyl)-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is DSSVGLXUUFVTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2F3N6O3/c1-23(2)9-31-20(24(27,28)29)18-17(23)12-7-11(3-4-15(12)32-18)38-19-13(25)5-10(6-14(19)26)35-22(37)33-21(36)16(8-30)34-35/h3-7,20,31-32H,9H2,1-2H3,(H,33,36,37).
What are the key properties of 2-[3,5-dichloro-4-[[4,4-dimethyl-1-(trifluoromethyl)-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[[4,4-dimethyl-1-(trifluoromethyl)-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 565.34 g/mol, XLogP of 4.86, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[4,4-dimethyl-1-(trifluoromethyl)-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 167477317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).