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

C26H22ClF3N6O3 — CID 167477326

IUPAC2-[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
SMILESCc1cc(-n2nc(C#N)c(=O)[nH]c2=O)cc(Cl)c1Oc1ccc2[nH]c3c(c2c1)C(C)(C)CNC3(C)C(F)(F)F
InChIInChI=1S/C26H22ClF3N6O3/c1-12-7-13(36-23(38)34-22(37)18(10-31)35-36)8-16(27)20(12)39-14-5-6-17-15(9-14)19-21(33-17)25(4,26(28,29)30)32-11-24(19,2)3/h5-9,32-33H,11H2,1-4H3,(H,34,37,38)
InChIKeyAHYOXEZNWKITJO-UHFFFAOYSA-N
MW558.95 g/mol
LogP4.69
Rot. Bonds3

About 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

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 (PubChem CID 167477326) has the molecular formula C26H22ClF3N6O3 and a molecular weight of 558.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167477326
Molecular FormulaC26H22ClF3N6O3
Molecular Weight558.95 g/mol
Exact Mass558.14
IUPAC Name2-[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
SMILESCc1cc(-n2nc(C#N)c(=O)[nH]c2=O)cc(Cl)c1Oc1ccc2[nH]c3c(c2c1)C(C)(C)CNC3(C)C(F)(F)F
InChIInChI=1S/C26H22ClF3N6O3/c1-12-7-13(36-23(38)34-22(37)18(10-31)35-36)8-16(27)20(12)39-14-5-6-17-15(9-14)19-21(33-17)25(4,26(28,29)30)32-11-24(19,2)3/h5-9,32-33H,11H2,1-4H3,(H,34,37,38)
InChIKeyAHYOXEZNWKITJO-UHFFFAOYSA-N
XLogP4.69
TPSA128.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.95
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-n2nc(C#N)c(=O)[nH]c2=O)cc(Cl)c1Oc1ccc2[nH]c3c(c2c1)C(C)(C)CNC3(C)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is AHYOXEZNWKITJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N6O3/c1-12-7-13(36-23(38)34-22(37)18(10-31)35-36)8-16(27)20(12)39-14-5-6-17-15(9-14)19-21(33-17)25(4,26(28,29)30)32-11-24(19,2)3/h5-9,32-33H,11H2,1-4H3,(H,34,37,38).
What are the key properties of 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?
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 has a molecular weight of 558.95 g/mol, XLogP of 4.69, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167477326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).