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

C24H16Cl2F3N5O4 — CID 167477311

IUPAC2-[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
SMILESCC1(C)COCc2[nH]c3c(F)cc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)c(C(F)F)c3c21
InChIInChI=1S/C24H16Cl2F3N5O4/c1-24(2)8-37-7-14-18(24)17-16(21(28)29)15(5-12(27)19(17)31-14)38-20-10(25)3-9(4-11(20)26)34-23(36)32-22(35)13(6-30)33-34/h3-5,21,31H,7-8H2,1-2H3,(H,32,35,36)
InChIKeyNVCAVPXHTCAMTM-UHFFFAOYSA-N
MW566.32 g/mol
LogP5.26
Rot. Bonds4

About 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

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 (PubChem CID 167477311) has the molecular formula C24H16Cl2F3N5O4 and a molecular weight of 566.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167477311
Molecular FormulaC24H16Cl2F3N5O4
Molecular Weight566.32 g/mol
Exact Mass565.05
IUPAC Name2-[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
SMILESCC1(C)COCc2[nH]c3c(F)cc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)c(C(F)F)c3c21
InChIInChI=1S/C24H16Cl2F3N5O4/c1-24(2)8-37-7-14-18(24)17-16(21(28)29)15(5-12(27)19(17)31-14)38-20-10(25)3-9(4-11(20)26)34-23(36)32-22(35)13(6-30)33-34/h3-5,21,31H,7-8H2,1-2H3,(H,32,35,36)
InChIKeyNVCAVPXHTCAMTM-UHFFFAOYSA-N
XLogP5.26
TPSA125.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.32
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)COCc2[nH]c3c(F)cc(Oc4c(Cl)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4Cl)c(C(F)F)c3c21.
What is the InChIKey of 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?
The InChIKey is NVCAVPXHTCAMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2F3N5O4/c1-24(2)8-37-7-14-18(24)17-16(21(28)29)15(5-12(27)19(17)31-14)38-20-10(25)3-9(4-11(20)26)34-23(36)32-22(35)13(6-30)33-34/h3-5,21,31H,7-8H2,1-2H3,(H,32,35,36).
What are the key properties of 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?
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 has a molecular weight of 566.32 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167477311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).