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

C23H15F4N5O4 — CID 167477336

IUPAC2-[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
SMILESCC1(C)COCc2[nH]c3c(F)c(F)c(Oc4c(F)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4F)cc3c21
InChIInChI=1S/C23H15F4N5O4/c1-23(2)8-35-7-14-16(23)10-5-15(17(26)18(27)19(10)29-14)36-20-11(24)3-9(4-12(20)25)32-22(34)30-21(33)13(6-28)31-32/h3-5,29H,7-8H2,1-2H3,(H,30,33,34)
InChIKeyWMKBKEMWRJOHOK-UHFFFAOYSA-N
MW501.40 g/mol
LogP3.43
Rot. Bonds3

About 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

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 (PubChem CID 167477336) has the molecular formula C23H15F4N5O4 and a molecular weight of 501.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167477336
Molecular FormulaC23H15F4N5O4
Molecular Weight501.40 g/mol
Exact Mass501.11
IUPAC Name2-[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
SMILESCC1(C)COCc2[nH]c3c(F)c(F)c(Oc4c(F)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4F)cc3c21
InChIInChI=1S/C23H15F4N5O4/c1-23(2)8-35-7-14-16(23)10-5-15(17(26)18(27)19(10)29-14)36-20-11(24)3-9(4-12(20)25)32-22(34)30-21(33)13(6-28)31-32/h3-5,29H,7-8H2,1-2H3,(H,30,33,34)
InChIKeyWMKBKEMWRJOHOK-UHFFFAOYSA-N
XLogP3.43
TPSA125.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.40
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)COCc2[nH]c3c(F)c(F)c(Oc4c(F)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4F)cc3c21.
What is the InChIKey of 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?
The InChIKey is WMKBKEMWRJOHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F4N5O4/c1-23(2)8-35-7-14-16(23)10-5-15(17(26)18(27)19(10)29-14)36-20-11(24)3-9(4-12(20)25)32-22(34)30-21(33)13(6-28)31-32/h3-5,29H,7-8H2,1-2H3,(H,30,33,34).
What are the key properties of 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?
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 has a molecular weight of 501.40 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167477336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).