5-[5-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C30H29F3N8O3S — CID 169489745

IUPAC5-[5-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESCCCc1nc(C)c2n1NC(c1cc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)ccc1OCC)NC2=O
InChIInChI=1S/C30H29F3N8O3S/c1-4-7-23-36-16(3)24-26(42)37-25(38-41(23)24)19-12-17(8-9-22(19)44-5-2)40-28(45)39(27(43)29(40)10-6-11-29)18-13-20(30(31,32)33)21(14-34)35-15-18/h8-9,12-13,15,25,38H,4-7,10-11H2,1-3H3,(H,37,42)
InChIKeyPZUGBGSSJWDTQD-UHFFFAOYSA-N
MW638.68 g/mol
LogP4.87
Rot. Bonds7

About 5-[5-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[5-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 169489745) has the molecular formula C30H29F3N8O3S and a molecular weight of 638.68 g/mol. Its IUPAC name is 5-[5-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[5-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID169489745
Molecular FormulaC30H29F3N8O3S
Molecular Weight638.68 g/mol
Exact Mass638.20
IUPAC Name5-[5-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESCCCc1nc(C)c2n1NC(c1cc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)ccc1OCC)NC2=O
InChIInChI=1S/C30H29F3N8O3S/c1-4-7-23-36-16(3)24-26(42)37-25(38-41(23)24)19-12-17(8-9-22(19)44-5-2)40-28(45)39(27(43)29(40)10-6-11-29)18-13-20(30(31,32)33)21(14-34)35-15-18/h8-9,12-13,15,25,38H,4-7,10-11H2,1-3H3,(H,37,42)
InChIKeyPZUGBGSSJWDTQD-UHFFFAOYSA-N
XLogP4.87
TPSA128.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.68
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[5-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 5-[5-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 169489745) is 5-[5-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[5-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[5-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is CCCc1nc(C)c2n1NC(c1cc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)ccc1OCC)NC2=O.
What is the InChIKey of 5-[5-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is PZUGBGSSJWDTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N8O3S/c1-4-7-23-36-16(3)24-26(42)37-25(38-41(23)24)19-12-17(8-9-22(19)44-5-2)40-28(45)39(27(43)29(40)10-6-11-29)18-13-20(30(31,32)33)21(14-34)35-15-18/h8-9,12-13,15,25,38H,4-7,10-11H2,1-3H3,(H,37,42).
What are the key properties of 5-[5-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
5-[5-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 638.68 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 169489745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).