[3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenyl] 2,2,2-trifluoroacetate

C27H26F3N7O3 — CID 155772578

IUPAC[3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCN1CCC2(CC1)CN(c1ncc(-c3c(O)cc(-c4ccc5c(cnn5C)c4)cc3OC(=O)C(F)(F)F)nn1)C2
InChIInChI=1S/C27H26F3N7O3/c1-35-7-5-26(6-8-35)14-37(15-26)25-31-13-19(33-34-25)23-21(38)10-17(11-22(23)40-24(39)27(28,29)30)16-3-4-20-18(9-16)12-32-36(20)2/h3-4,9-13,38H,5-8,14-15H2,1-2H3
InChIKeyOFKCZDROMDBXHZ-UHFFFAOYSA-N
MW553.55 g/mol
LogP3.80
Rot. Bonds4

About [3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenyl] 2,2,2-trifluoroacetate

[3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 155772578) has the molecular formula C27H26F3N7O3 and a molecular weight of 553.55 g/mol. Its IUPAC name is [3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenyl] 2,2,2-trifluoroacetate
PubChem CID155772578
Molecular FormulaC27H26F3N7O3
Molecular Weight553.55 g/mol
Exact Mass553.20
IUPAC Name[3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCN1CCC2(CC1)CN(c1ncc(-c3c(O)cc(-c4ccc5c(cnn5C)c4)cc3OC(=O)C(F)(F)F)nn1)C2
InChIInChI=1S/C27H26F3N7O3/c1-35-7-5-26(6-8-35)14-37(15-26)25-31-13-19(33-34-25)23-21(38)10-17(11-22(23)40-24(39)27(28,29)30)16-3-4-20-18(9-16)12-32-36(20)2/h3-4,9-13,38H,5-8,14-15H2,1-2H3
InChIKeyOFKCZDROMDBXHZ-UHFFFAOYSA-N
XLogP3.80
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.55
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenyl] 2,2,2-trifluoroacetate (CID 155772578) is [3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenyl] 2,2,2-trifluoroacetate is CN1CCC2(CC1)CN(c1ncc(-c3c(O)cc(-c4ccc5c(cnn5C)c4)cc3OC(=O)C(F)(F)F)nn1)C2.
What is the InChIKey of [3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is OFKCZDROMDBXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O3/c1-35-7-5-26(6-8-35)14-37(15-26)25-31-13-19(33-34-25)23-21(38)10-17(11-22(23)40-24(39)27(28,29)30)16-3-4-20-18(9-16)12-32-36(20)2/h3-4,9-13,38H,5-8,14-15H2,1-2H3.
What are the key properties of [3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenyl] 2,2,2-trifluoroacetate?
[3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 553.55 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155772578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).