propan-2-yl 3-[3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate

C28H31F3N8O3 — CID 157262067

IUPACpropan-2-yl 3-[3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate
SMILESCC(C)OC(=O)N1CC(C2=Cc3cc(CCCCn4cc(C(=O)NCc5ccc(C(F)(F)F)cn5)nn4)nnc3C2)C1
InChIInChI=1S/C28H31F3N8O3/c1-17(2)42-27(41)38-14-20(15-38)18-9-19-10-22(34-35-24(19)11-18)5-3-4-8-39-16-25(36-37-39)26(40)33-13-23-7-6-21(12-32-23)28(29,30)31/h6-7,9-10,12,16-17,20H,3-5,8,11,13-15H2,1-2H3,(H,33,40)
InChIKeyAXOOSLWMRIOUGY-UHFFFAOYSA-N
MW584.60 g/mol
LogP3.85
Rot. Bonds10

About propan-2-yl 3-[3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate

propan-2-yl 3-[3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate (PubChem CID 157262067) has the molecular formula C28H31F3N8O3 and a molecular weight of 584.60 g/mol. Its IUPAC name is propan-2-yl 3-[3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate
PubChem CID157262067
Molecular FormulaC28H31F3N8O3
Molecular Weight584.60 g/mol
Exact Mass584.25
IUPAC Namepropan-2-yl 3-[3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate
SMILESCC(C)OC(=O)N1CC(C2=Cc3cc(CCCCn4cc(C(=O)NCc5ccc(C(F)(F)F)cn5)nn4)nnc3C2)C1
InChIInChI=1S/C28H31F3N8O3/c1-17(2)42-27(41)38-14-20(15-38)18-9-19-10-22(34-35-24(19)11-18)5-3-4-8-39-16-25(36-37-39)26(40)33-13-23-7-6-21(12-32-23)28(29,30)31/h6-7,9-10,12,16-17,20H,3-5,8,11,13-15H2,1-2H3,(H,33,40)
InChIKeyAXOOSLWMRIOUGY-UHFFFAOYSA-N
XLogP3.85
TPSA128.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.60
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze propan-2-yl 3-[3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-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 propan-2-yl 3-[3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate?
The IUPAC name of propan-2-yl 3-[3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate (CID 157262067) is propan-2-yl 3-[3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 3-[3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate?
The canonical SMILES for propan-2-yl 3-[3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate is CC(C)OC(=O)N1CC(C2=Cc3cc(CCCCn4cc(C(=O)NCc5ccc(C(F)(F)F)cn5)nn4)nnc3C2)C1.
What is the InChIKey of propan-2-yl 3-[3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate?
The InChIKey is AXOOSLWMRIOUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O3/c1-17(2)42-27(41)38-14-20(15-38)18-9-19-10-22(34-35-24(19)11-18)5-3-4-8-39-16-25(36-37-39)26(40)33-13-23-7-6-21(12-32-23)28(29,30)31/h6-7,9-10,12,16-17,20H,3-5,8,11,13-15H2,1-2H3,(H,33,40).
What are the key properties of propan-2-yl 3-[3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate?
propan-2-yl 3-[3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate has a molecular weight of 584.60 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate is sourced from PubChem (CID 157262067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).