1-[[(2S,4S,5R)-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decane

C30H38FN5OS — CID 130419170

IUPAC1-[[(2S,4S,5R)-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decane
SMILESC=C[C@@H]1C[C@@H](CN2CCCC23CCN(CCc2ccc(F)cc2)CC3)O[C@H]1c1ccc2c(SC)ncnn12
InChIInChI=1S/C30H38FN5OS/c1-3-23-19-25(37-28(23)26-9-10-27-29(38-2)32-21-33-36(26)27)20-35-15-4-12-30(35)13-17-34(18-14-30)16-11-22-5-7-24(31)8-6-22/h3,5-10,21,23,25,28H,1,4,11-20H2,2H3/t23-,25+,28-/m1/s1
InChIKeyRCFVBDGQBIWCID-FKIGELJASA-N
MW535.73 g/mol
LogP5.40
Rot. Bonds8

About 1-[[(2S,4S,5R)-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decane

1-[[(2S,4S,5R)-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decane (PubChem CID 130419170) has the molecular formula C30H38FN5OS and a molecular weight of 535.73 g/mol. Its IUPAC name is 1-[[(2S,4S,5R)-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name1-[[(2S,4S,5R)-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decane
PubChem CID130419170
Molecular FormulaC30H38FN5OS
Molecular Weight535.73 g/mol
Exact Mass535.28
IUPAC Name1-[[(2S,4S,5R)-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decane
SMILESC=C[C@@H]1C[C@@H](CN2CCCC23CCN(CCc2ccc(F)cc2)CC3)O[C@H]1c1ccc2c(SC)ncnn12
InChIInChI=1S/C30H38FN5OS/c1-3-23-19-25(37-28(23)26-9-10-27-29(38-2)32-21-33-36(26)27)20-35-15-4-12-30(35)13-17-34(18-14-30)16-11-22-5-7-24(31)8-6-22/h3,5-10,21,23,25,28H,1,4,11-20H2,2H3/t23-,25+,28-/m1/s1
InChIKeyRCFVBDGQBIWCID-FKIGELJASA-N
XLogP5.40
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[[(2S,4S,5R)-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S,5R)-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decane?
The IUPAC name of 1-[[(2S,4S,5R)-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decane (CID 130419170) is 1-[[(2S,4S,5R)-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decane.
What is the SMILES notation for 1-[[(2S,4S,5R)-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decane?
The canonical SMILES for 1-[[(2S,4S,5R)-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decane is C=C[C@@H]1C[C@@H](CN2CCCC23CCN(CCc2ccc(F)cc2)CC3)O[C@H]1c1ccc2c(SC)ncnn12.
What is the InChIKey of 1-[[(2S,4S,5R)-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decane?
The InChIKey is RCFVBDGQBIWCID-FKIGELJASA-N. The full InChI is InChI=1S/C30H38FN5OS/c1-3-23-19-25(37-28(23)26-9-10-27-29(38-2)32-21-33-36(26)27)20-35-15-4-12-30(35)13-17-34(18-14-30)16-11-22-5-7-24(31)8-6-22/h3,5-10,21,23,25,28H,1,4,11-20H2,2H3/t23-,25+,28-/m1/s1.
What are the key properties of 1-[[(2S,4S,5R)-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decane?
1-[[(2S,4S,5R)-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decane has a molecular weight of 535.73 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4S,5R)-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decane is sourced from PubChem (CID 130419170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).