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

C23H17F2N5O4 — CID 167477286

IUPAC2-[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
SMILESCC1(C)COCc2[nH]c3ccc(Oc4c(F)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4F)cc3c21
InChIInChI=1S/C23H17F2N5O4/c1-23(2)10-33-9-18-19(23)13-7-12(3-4-16(13)27-18)34-20-14(24)5-11(6-15(20)25)30-22(32)28-21(31)17(8-26)29-30/h3-7,27H,9-10H2,1-2H3,(H,28,31,32)
InChIKeyGCCJJCUXFADSGS-UHFFFAOYSA-N
MW465.42 g/mol
LogP3.15
Rot. Bonds3

About 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

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 (PubChem CID 167477286) has the molecular formula C23H17F2N5O4 and a molecular weight of 465.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167477286
Molecular FormulaC23H17F2N5O4
Molecular Weight465.42 g/mol
Exact Mass465.12
IUPAC Name2-[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
SMILESCC1(C)COCc2[nH]c3ccc(Oc4c(F)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4F)cc3c21
InChIInChI=1S/C23H17F2N5O4/c1-23(2)10-33-9-18-19(23)13-7-12(3-4-16(13)27-18)34-20-14(24)5-11(6-15(20)25)30-22(32)28-21(31)17(8-26)29-30/h3-7,27H,9-10H2,1-2H3,(H,28,31,32)
InChIKeyGCCJJCUXFADSGS-UHFFFAOYSA-N
XLogP3.15
TPSA125.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)COCc2[nH]c3ccc(Oc4c(F)cc(-n5nc(C#N)c(=O)[nH]c5=O)cc4F)cc3c21.
What is the InChIKey of 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?
The InChIKey is GCCJJCUXFADSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N5O4/c1-23(2)10-33-9-18-19(23)13-7-12(3-4-16(13)27-18)34-20-14(24)5-11(6-15(20)25)30-22(32)28-21(31)17(8-26)29-30/h3-7,27H,9-10H2,1-2H3,(H,28,31,32).
What are the key properties of 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?
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 has a molecular weight of 465.42 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167477286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).