benzyl 4-(4-fluorophenyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-2,4-diene-11-carboxylate

C29H25FN6O2 — CID 137351480

IUPACbenzyl 4-(4-fluorophenyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-2,4-diene-11-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2Cn3c(nc(-c4ccc(F)cc4)c3-c3ccc4ncnn4c3)C2C1
InChIInChI=1S/C29H25FN6O2/c30-23-9-6-20(7-10-23)26-27(22-8-11-25-31-18-32-36(25)15-22)35-14-21-12-13-34(16-24(21)28(35)33-26)29(37)38-17-19-4-2-1-3-5-19/h1-11,15,18,21,24H,12-14,16-17H2
InChIKeyVDUWFSVELMWRCL-UHFFFAOYSA-N
MW508.56 g/mol
LogP5.15
Rot. Bonds4

About benzyl 4-(4-fluorophenyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-2,4-diene-11-carboxylate

benzyl 4-(4-fluorophenyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-2,4-diene-11-carboxylate (PubChem CID 137351480) has the molecular formula C29H25FN6O2 and a molecular weight of 508.56 g/mol. Its IUPAC name is benzyl 4-(4-fluorophenyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-2,4-diene-11-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-fluorophenyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-2,4-diene-11-carboxylate
PubChem CID137351480
Molecular FormulaC29H25FN6O2
Molecular Weight508.56 g/mol
Exact Mass508.20
IUPAC Namebenzyl 4-(4-fluorophenyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-2,4-diene-11-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2Cn3c(nc(-c4ccc(F)cc4)c3-c3ccc4ncnn4c3)C2C1
InChIInChI=1S/C29H25FN6O2/c30-23-9-6-20(7-10-23)26-27(22-8-11-25-31-18-32-36(25)15-22)35-14-21-12-13-34(16-24(21)28(35)33-26)29(37)38-17-19-4-2-1-3-5-19/h1-11,15,18,21,24H,12-14,16-17H2
InChIKeyVDUWFSVELMWRCL-UHFFFAOYSA-N
XLogP5.15
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl 4-(4-fluorophenyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-2,4-diene-11-carboxylate 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 benzyl 4-(4-fluorophenyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-2,4-diene-11-carboxylate?
The IUPAC name of benzyl 4-(4-fluorophenyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-2,4-diene-11-carboxylate (CID 137351480) is benzyl 4-(4-fluorophenyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-2,4-diene-11-carboxylate.
What is the SMILES notation for benzyl 4-(4-fluorophenyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-2,4-diene-11-carboxylate?
The canonical SMILES for benzyl 4-(4-fluorophenyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-2,4-diene-11-carboxylate is O=C(OCc1ccccc1)N1CCC2Cn3c(nc(-c4ccc(F)cc4)c3-c3ccc4ncnn4c3)C2C1.
What is the InChIKey of benzyl 4-(4-fluorophenyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-2,4-diene-11-carboxylate?
The InChIKey is VDUWFSVELMWRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O2/c30-23-9-6-20(7-10-23)26-27(22-8-11-25-31-18-32-36(25)15-22)35-14-21-12-13-34(16-24(21)28(35)33-26)29(37)38-17-19-4-2-1-3-5-19/h1-11,15,18,21,24H,12-14,16-17H2.
What are the key properties of benzyl 4-(4-fluorophenyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-2,4-diene-11-carboxylate?
benzyl 4-(4-fluorophenyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-2,4-diene-11-carboxylate has a molecular weight of 508.56 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-fluorophenyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-2,4-diene-11-carboxylate is sourced from PubChem (CID 137351480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).