2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide

C22H27F3N6O2 — CID 166131525

IUPAC2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(F)F)C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCNCC2)C1
InChIInChI=1S/C22H27F3N6O2/c1-14(2)31(10-18(24)25)21(32)16-9-15(23)3-4-17(16)33-20-19(27-13-28-29-20)30-11-22(12-30)5-7-26-8-6-22/h3-4,9,13-14,18,26H,5-8,10-12H2,1-2H3
InChIKeyOHTGNVYHBVMLDB-UHFFFAOYSA-N
MW464.49 g/mol
LogP3.11
Rot. Bonds7

About 2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide

2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide (PubChem CID 166131525) has the molecular formula C22H27F3N6O2 and a molecular weight of 464.49 g/mol. Its IUPAC name is 2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide
PubChem CID166131525
Molecular FormulaC22H27F3N6O2
Molecular Weight464.49 g/mol
Exact Mass464.21
IUPAC Name2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(F)F)C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCNCC2)C1
InChIInChI=1S/C22H27F3N6O2/c1-14(2)31(10-18(24)25)21(32)16-9-15(23)3-4-17(16)33-20-19(27-13-28-29-20)30-11-22(12-30)5-7-26-8-6-22/h3-4,9,13-14,18,26H,5-8,10-12H2,1-2H3
InChIKeyOHTGNVYHBVMLDB-UHFFFAOYSA-N
XLogP3.11
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of 2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide (CID 166131525) is 2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide is CC(C)N(CC(F)F)C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCNCC2)C1.
What is the InChIKey of 2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide?
The InChIKey is OHTGNVYHBVMLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O2/c1-14(2)31(10-18(24)25)21(32)16-9-15(23)3-4-17(16)33-20-19(27-13-28-29-20)30-11-22(12-30)5-7-26-8-6-22/h3-4,9,13-14,18,26H,5-8,10-12H2,1-2H3.
What are the key properties of 2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide?
2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide has a molecular weight of 464.49 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-N-(2,2-difluoroethyl)-5-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 166131525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).