6-[4-[[2-[6-[4-fluoro-2-(2-fluoro-3-oxocyclohexen-1-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile

C34H36F2N8O2 — CID 176897765

IUPAC6-[4-[[2-[6-[4-fluoro-2-(2-fluoro-3-oxocyclohexen-1-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCC(CN3CCC4(CC3)CN(c3ncnnc3Oc3ccc(F)cc3C3=C(F)C(=O)CCC3)C4)CC2)nc1
InChIInChI=1S/C34H36F2N8O2/c35-25-5-6-29(27(16-25)26-2-1-3-28(45)31(26)36)46-33-32(39-22-40-41-33)44-20-34(21-44)10-14-42(15-11-34)19-23-8-12-43(13-9-23)30-7-4-24(17-37)18-38-30/h4-7,16,18,22-23H,1-3,8-15,19-21H2
InChIKeyXGBPTWYRCFJQAJ-UHFFFAOYSA-N
MW626.71 g/mol
LogP5.32
Rot. Bonds7

About 6-[4-[[2-[6-[4-fluoro-2-(2-fluoro-3-oxocyclohexen-1-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile

6-[4-[[2-[6-[4-fluoro-2-(2-fluoro-3-oxocyclohexen-1-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 176897765) has the molecular formula C34H36F2N8O2 and a molecular weight of 626.71 g/mol. Its IUPAC name is 6-[4-[[2-[6-[4-fluoro-2-(2-fluoro-3-oxocyclohexen-1-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[[2-[6-[4-fluoro-2-(2-fluoro-3-oxocyclohexen-1-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID176897765
Molecular FormulaC34H36F2N8O2
Molecular Weight626.71 g/mol
Exact Mass626.29
IUPAC Name6-[4-[[2-[6-[4-fluoro-2-(2-fluoro-3-oxocyclohexen-1-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCC(CN3CCC4(CC3)CN(c3ncnnc3Oc3ccc(F)cc3C3=C(F)C(=O)CCC3)C4)CC2)nc1
InChIInChI=1S/C34H36F2N8O2/c35-25-5-6-29(27(16-25)26-2-1-3-28(45)31(26)36)46-33-32(39-22-40-41-33)44-20-34(21-44)10-14-42(15-11-34)19-23-8-12-43(13-9-23)30-7-4-24(17-37)18-38-30/h4-7,16,18,22-23H,1-3,8-15,19-21H2
InChIKeyXGBPTWYRCFJQAJ-UHFFFAOYSA-N
XLogP5.32
TPSA111.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.71
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze 6-[4-[[2-[6-[4-fluoro-2-(2-fluoro-3-oxocyclohexen-1-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[2-[6-[4-fluoro-2-(2-fluoro-3-oxocyclohexen-1-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[[2-[6-[4-fluoro-2-(2-fluoro-3-oxocyclohexen-1-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile (CID 176897765) is 6-[4-[[2-[6-[4-fluoro-2-(2-fluoro-3-oxocyclohexen-1-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[[2-[6-[4-fluoro-2-(2-fluoro-3-oxocyclohexen-1-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[[2-[6-[4-fluoro-2-(2-fluoro-3-oxocyclohexen-1-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCC(CN3CCC4(CC3)CN(c3ncnnc3Oc3ccc(F)cc3C3=C(F)C(=O)CCC3)C4)CC2)nc1.
What is the InChIKey of 6-[4-[[2-[6-[4-fluoro-2-(2-fluoro-3-oxocyclohexen-1-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is XGBPTWYRCFJQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N8O2/c35-25-5-6-29(27(16-25)26-2-1-3-28(45)31(26)36)46-33-32(39-22-40-41-33)44-20-34(21-44)10-14-42(15-11-34)19-23-8-12-43(13-9-23)30-7-4-24(17-37)18-38-30/h4-7,16,18,22-23H,1-3,8-15,19-21H2.
What are the key properties of 6-[4-[[2-[6-[4-fluoro-2-(2-fluoro-3-oxocyclohexen-1-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile?
6-[4-[[2-[6-[4-fluoro-2-(2-fluoro-3-oxocyclohexen-1-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 626.71 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[2-[6-[4-fluoro-2-(2-fluoro-3-oxocyclohexen-1-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 176897765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).