6-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-8-fluoro-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indole-5-carbonitrile

C24H15Cl2FN6O4 — CID 167477314

IUPAC6-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-8-fluoro-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indole-5-carbonitrile
SMILESCC1(C)COCc2[nH]c3c(F)cc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)c(C#N)c3c21
InChIInChI=1S/C24H15Cl2FN6O4/c1-24(2)9-36-8-16-19(24)18-11(6-28)17(5-14(27)20(18)30-16)37-21-12(25)3-10(4-13(21)26)33-23(35)31-22(34)15(7-29)32-33/h3-5,30H,8-9H2,1-2H3,(H,31,34,35)
InChIKeyCPWIGIXIYTWQQL-UHFFFAOYSA-N
MW541.33 g/mol
LogP4.19
Rot. Bonds3

About 6-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-8-fluoro-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indole-5-carbonitrile

6-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-8-fluoro-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indole-5-carbonitrile (PubChem CID 167477314) has the molecular formula C24H15Cl2FN6O4 and a molecular weight of 541.33 g/mol. Its IUPAC name is 6-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-8-fluoro-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indole-5-carbonitrile.

Molecular Properties

Compound Name6-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-8-fluoro-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indole-5-carbonitrile
PubChem CID167477314
Molecular FormulaC24H15Cl2FN6O4
Molecular Weight541.33 g/mol
Exact Mass540.05
IUPAC Name6-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-8-fluoro-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indole-5-carbonitrile
SMILESCC1(C)COCc2[nH]c3c(F)cc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)c(C#N)c3c21
InChIInChI=1S/C24H15Cl2FN6O4/c1-24(2)9-36-8-16-19(24)18-11(6-28)17(5-14(27)20(18)30-16)37-21-12(25)3-10(4-13(21)26)33-23(35)31-22(34)15(7-29)32-33/h3-5,30H,8-9H2,1-2H3,(H,31,34,35)
InChIKeyCPWIGIXIYTWQQL-UHFFFAOYSA-N
XLogP4.19
TPSA149.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.33
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-8-fluoro-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indole-5-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 166847924
2-[3,5-dichloro-4-[[3-(1,1,1-trifluoropropan-2-yl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155269003
2-[4-[(4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl)oxy]-3,5-difluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 167477286
2-[3,5-Dichloro-4-[(5,8-difluoro-1-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 167477287
2-[3,5-dichloro-4-[[1-(fluoromethyl)-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 167477305
2-[3,5-dichloro-4-[[5-(difluoromethyl)-8-fluoro-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 167477311
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
2-[3,5-dichloro-4-[(5,8-difluoro-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 167477324
2-[3-chloro-5-methyl-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 167477326
2-[3,5-dichloro-4-(1',1'-difluorospiro[3,9-dihydro-1H-pyrano[3,4-b]indole-4,3'-cyclobutane]-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 167477331
2-[4-[(7,8-difluoro-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl)oxy]-3,5-difluorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 167477336
2-[3,5-Dichloro-4-[(8-fluoro-4,5-dimethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 167477346

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-8-fluoro-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indole-5-carbonitrile?
The IUPAC name of 6-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-8-fluoro-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indole-5-carbonitrile (CID 167477314) is 6-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-8-fluoro-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indole-5-carbonitrile.
What is the SMILES notation for 6-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-8-fluoro-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indole-5-carbonitrile?
The canonical SMILES for 6-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-8-fluoro-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indole-5-carbonitrile is CC1(C)COCc2[nH]c3c(F)cc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)c(C#N)c3c21.
What is the InChIKey of 6-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-8-fluoro-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indole-5-carbonitrile?
The InChIKey is CPWIGIXIYTWQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2FN6O4/c1-24(2)9-36-8-16-19(24)18-11(6-28)17(5-14(27)20(18)30-16)37-21-12(25)3-10(4-13(21)26)33-23(35)31-22(34)15(7-29)32-33/h3-5,30H,8-9H2,1-2H3,(H,31,34,35).
What are the key properties of 6-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-8-fluoro-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indole-5-carbonitrile?
6-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-8-fluoro-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indole-5-carbonitrile has a molecular weight of 541.33 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-8-fluoro-4,4-dimethyl-3,9-dihydro-1H-pyrano[3,4-b]indole-5-carbonitrile is sourced from PubChem (CID 167477314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).