2-[3,5-dichloro-4-[[1,4,4-trimethyl-1-(trifluoromethyl)-3,9-dihydro-2H-pyrido[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C25H19Cl2F3N6O3 — CID 167477405

IUPAC2-[3,5-dichloro-4-[[1,4,4-trimethyl-1-(trifluoromethyl)-3,9-dihydro-2H-pyrido[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC1(C)CNC(C)(C(F)(F)F)c2[nH]c3ccc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)cc3c21
InChIInChI=1S/C25H19Cl2F3N6O3/c1-23(2)10-32-24(3,25(28,29)30)20-18(23)13-8-12(4-5-16(13)33-20)39-19-14(26)6-11(7-15(19)27)36-22(38)34-21(37)17(9-31)35-36/h4-8,32-33H,10H2,1-3H3,(H,34,37,38)
InChIKeyVKACKSVLGDIXHO-UHFFFAOYSA-N
MW579.37 g/mol
LogP5.03
Rot. Bonds3

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

2-[3,5-dichloro-4-[[1,4,4-trimethyl-1-(trifluoromethyl)-3,9-dihydro-2H-pyrido[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 167477405) has the molecular formula C25H19Cl2F3N6O3 and a molecular weight of 579.37 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[1,4,4-trimethyl-1-(trifluoromethyl)-3,9-dihydro-2H-pyrido[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-[[1,4,4-trimethyl-1-(trifluoromethyl)-3,9-dihydro-2H-pyrido[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID167477405
Molecular FormulaC25H19Cl2F3N6O3
Molecular Weight579.37 g/mol
Exact Mass578.08
IUPAC Name2-[3,5-dichloro-4-[[1,4,4-trimethyl-1-(trifluoromethyl)-3,9-dihydro-2H-pyrido[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC1(C)CNC(C)(C(F)(F)F)c2[nH]c3ccc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)cc3c21
InChIInChI=1S/C25H19Cl2F3N6O3/c1-23(2)10-32-24(3,25(28,29)30)20-18(23)13-8-12(4-5-16(13)33-20)39-19-14(26)6-11(7-15(19)27)36-22(38)34-21(37)17(9-31)35-36/h4-8,32-33H,10H2,1-3H3,(H,34,37,38)
InChIKeyVKACKSVLGDIXHO-UHFFFAOYSA-N
XLogP5.03
TPSA128.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.37
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3,5-dichloro-4-[[1,4,4-trimethyl-1-(trifluoromethyl)-3,9-dihydro-2H-pyrido[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-[[1,4,4-trimethyl-1-(trifluoromethyl)-3,9-dihydro-2H-pyrido[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-[[1,4,4-trimethyl-1-(trifluoromethyl)-3,9-dihydro-2H-pyrido[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 167477405) is 2-[3,5-dichloro-4-[[1,4,4-trimethyl-1-(trifluoromethyl)-3,9-dihydro-2H-pyrido[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-[[1,4,4-trimethyl-1-(trifluoromethyl)-3,9-dihydro-2H-pyrido[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-[[1,4,4-trimethyl-1-(trifluoromethyl)-3,9-dihydro-2H-pyrido[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CC1(C)CNC(C)(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-[[1,4,4-trimethyl-1-(trifluoromethyl)-3,9-dihydro-2H-pyrido[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is VKACKSVLGDIXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2F3N6O3/c1-23(2)10-32-24(3,25(28,29)30)20-18(23)13-8-12(4-5-16(13)33-20)39-19-14(26)6-11(7-15(19)27)36-22(38)34-21(37)17(9-31)35-36/h4-8,32-33H,10H2,1-3H3,(H,34,37,38).
What are the key properties of 2-[3,5-dichloro-4-[[1,4,4-trimethyl-1-(trifluoromethyl)-3,9-dihydro-2H-pyrido[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[[1,4,4-trimethyl-1-(trifluoromethyl)-3,9-dihydro-2H-pyrido[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 579.37 g/mol, XLogP of 5.03, 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-[[1,4,4-trimethyl-1-(trifluoromethyl)-3,9-dihydro-2H-pyrido[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 167477405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).